4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 466324
• Molecular Formular: C20H20ClN5O
• Molecular Mass: 381.8587
• Monoisotopic Mass: 381.13563797
• SMILES: n1n(cc(n1)c1cc(Cl)ccc1)C1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nnn(c1)C1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H20ClN5O/c21-16-6-4-5-15(13-16)19-14-26(24-23-19)18-9-11-25(12-10-18)20(27)22-17-7-2-1-3-8-17/h1-8,13-14,18H,9-12H2,(H,22,27)
• InChIKey: YOYORHHQZIGKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-(3-chlorophenyl)-1,2,3-triazol-1-yl]-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.424063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.818749
• LogD (pH = 7.4): 3.8187494
• Log P: 3.81875
• Molar Refractivity: 117.7415 cm^3
• Polarizability: 41.32147 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.41
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3