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KT185

CAT: 0926-XIC64086-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-XIC64086-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1472640-86-0
Smiles
C1CCN (CC1) C (=O) C2=CC=CC (=C2) C3=CC=C (C=C3) C4=CN (N=N4) C (=O) N5CCCCC5C6=CC=CC=C6
Molecular Formula
C32H33N5O2
Molecular Weight
519.64 g/mol
Controlled
No

Chemical Information

[3-[4-[1-(2-Phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone
CAS Number1472640-86-0
PubChem CID53364498
IUPAC Name[3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone
Molecular FormulaC32H33N5O2
Molecular Weight519.6
XLogP5.5
Topological Polar Surface Area71.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count39
Formal Charge0
Complexity817
SMILES
C1CCN(CC1)C(=O)C2=CC=CC(=C2)C3=CC=C(C=C3)C4=CN(N=N4)C(=O)N5CCCCC5C6=CC=CC=C6
InChI
InChI=1S/C32H33N5O2/c38-31(35-19-6-2-7-20-35)28-13-9-12-27(22-28)24-15-17-25(18-16-24)29-23-37(34-33-29)32(39)36-21-8-5-14-30(36)26-10-3-1-4-11-26/h1,3-4,9-13,15-18,22-23,30H,2,5-8,14,19-21H2
InChIKey
SGQNTNACVSWXMA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [3-[4-[1-(2-Phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone
CAS: 1472640-86-0
CID: 53364498
Formula: C32H33N5O2
MW: 519.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.6
XLogP35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass519.26342531
Monoisotopic Mass519.26342531
Topological Polar Surface Area71.3 Ų
Heavy Atom Count39
Formal Charge0
Complexity817
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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