N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 622302
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1c([nH]c2c1cccc2C)CN(C(=O)C1CN(C(=O)CC1)CCc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nc2c([nH]1)c(C)ccc2)C)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-17-7-6-10-20-23(17)26-21(25-20)16-27(2)24(30)19-11-12-22(29)28(15-19)14-13-18-8-4-3-5-9-18/h3-10,19H,11-16H2,1-2H3,(H,25,26)
• InChIKey: YGKQHJPULNVFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.853968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.371116
• LogD (pH = 7.4): 2.711177
• Log P: 2.7181504
• 摩尔折射率: 116.716 cm^3
• 极化性: 46.11338 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.5
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6