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

• ChemBase编号: 769306
• 分子式: C24H28ClN5O
• 平均质量: 437.96502
• 单一同位素质量: 437.19823822
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H28ClN5O/c25-22-8-6-21(7-9-22)17-30-18-23(27-28-30)24(31)26-16-20-11-14-29(15-12-20)13-10-19-4-2-1-3-5-19/h1-9,18,20H,10-17H2,(H,26,31)
• InChIKey: SXBIOMIFUWOHJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9793433
• LogD (pH = 7.4): 2.3985558
• Log P: 4.309456
• 摩尔折射率: 135.9756 cm^3
• 极化性: 47.365417 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: -6.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8