N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 505903
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C24H30N4O2/c1-27(24(29)20-9-10-21-22(14-20)26-17-25-21)15-18-6-5-12-28(16-18)13-11-19-7-3-4-8-23(19)30-2/h3-4,7-10,14,17-18H,5-6,11-13,15-16H2,1-2H3,(H,25,26)
• InChIKey: ZRISKDZBQBHVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.751356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3044125
• LogD (pH = 7.4): 1.419839
• Log P: 2.9419231
• 摩尔折射率: 119.8414 cm^3
• 极化性: 46.903107 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.33
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6