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

• ChemBase ID: 453913
• Molecular Formular: C24H28ClN5O
• Molecular Mass: 437.96502
• Monoisotopic Mass: 437.19823822
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)NCC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)NCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C24H28ClN5O/c25-22-10-4-8-20(14-22)17-30-18-23(27-28-30)24(31)26-15-21-9-5-12-29(16-21)13-11-19-6-2-1-3-7-19/h1-4,6-8,10,14,18,21H,5,9,11-13,15-17H2,(H,26,31)
• InChIKey: UBVNXTGHGMBZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.719837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0935495
• LogD (pH = 7.4): 2.6260514
• Log P: 4.351012
• Molar Refractivity: 135.8768 cm^3
• Polarizability: 47.366875 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -6.1
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8