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KT109

CAT: 0013-GTR19197339-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197339-02Size:100 mg
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Description
KT109
CAS Number
1402612-55-8
Field of Research
Metabolism Research
Smiles
O=C (N1CCCCC1Cc1ccccc1) n1cc (nn1) -c1ccc (cc1) -c1ccccc1
Molecular Formula
C27H26N4O
Molecular Weight
422.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4-(1,1'-Biphenyl)-4-yl-1H-1,2,3-triazol-1-yl)(2-(phenylmethyl)-1-piperidinyl)-methanone
CAS Number1402612-55-8
PubChem CID53364540
IUPAC Name(2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone
Molecular FormulaC27H26N4O
Molecular Weight422.5
XLogP5.7
Topological Polar Surface Area51
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity592
SMILES
C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H26N4O/c32-27(30-18-8-7-13-25(30)19-21-9-3-1-4-10-21)31-20-26(28-29-31)24-16-14-23(15-17-24)22-11-5-2-6-12-22/h1-6,9-12,14-17,20,25H,7-8,13,18-19H2
InChIKey
JKJMWHULJIOKPJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-(1,1'-Biphenyl)-4-yl-1H-1,2,3-triazol-1-yl)(2-(phenylmethyl)-1-piperidinyl)-methanone
CAS: 1402612-55-8
CID: 53364540
Formula: C27H26N4O
MW: 422.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.5
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass422.21066147
Monoisotopic Mass422.21066147
Topological Polar Surface Area51 Ų
Heavy Atom Count32
Formal Charge0
Complexity592
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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