1-[(2-chlorophenyl)methyl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 631009
• Molecular Formular: C21H28ClN5O
• Molecular Mass: 401.93292
• Monoisotopic Mass: 401.19823822
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C21H28ClN5O/c22-18-9-3-2-8-17(18)14-27-15-19(24-25-27)20(28)23-16-21(10-4-5-11-21)26-12-6-1-7-13-26/h2-3,8-9,15H,1,4-7,10-14,16H2,(H,23,28)
• InChIKey: WQTDYSOIYPJBFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.699866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75528014
• LogD (pH = 7.4): 2.3484876
• Log P: 3.9563959
• Molar Refractivity: 122.8028 cm^3
• Polarizability: 42.661556 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.18
• LOG S: -4.91
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6