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

• ChemBase编号: 453913
• 分子式: C24H28ClN5O
• 平均质量: 437.96502
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-chlorobenzyl)-N-{[1-(2-phenylethyl)-3-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.719837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0935495
• LogD (pH = 7.4): 2.6260514
• Log P: 4.351012
• 摩尔折射率: 135.8768 cm^3
• 极化性: 47.366875 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8