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

• ChemBase ID: 858647
• Molecular Formular: C20H26ClN5O
• Molecular Mass: 387.90634
• Monoisotopic Mass: 387.18258816
• SMILES: c1(nnn(c1)C1CN(Cc2c(Cl)cccc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccccc1Cl)NC1CCCC1
• InChI: InChI=1S/C20H26ClN5O/c21-18-10-4-1-6-15(18)12-25-11-5-9-17(13-25)26-14-19(23-24-26)20(27)22-16-7-2-3-8-16/h1,4,6,10,14,16-17H,2-3,5,7-9,11-13H2,(H,22,27)
• InChIKey: KDTJUPWAKMGIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6545334
• LogD (pH = 7.4): 3.2926588
• Log P: 3.6478255
• Molar Refractivity: 117.9824 cm^3
• Polarizability: 40.822716 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -4.92
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5