2-methoxy-N-{1-methyl-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazol-7-yl}acetamide

• ChemBase编号: 317469
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CC(c3c(C)cccc3)CCC1)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C29H31N5O3/c1-19-8-4-5-11-23(19)21-10-7-13-34(17-21)29(36)22-14-24(31-26(35)18-37-3)27-25(15-22)32-28(33(27)2)20-9-6-12-30-16-20/h4-6,8-9,11-12,14-16,21H,7,10,13,17-18H2,1-3H3,(H,31,35)
• InChIKey: TVAIHEKIHKRNNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-methyl-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazol-7-yl}acetamide
• IUPAC传统名: 2-methoxy-N-{3-methyl-6-[3-(2-methylphenyl)piperidine-1-carbonyl]-2-(pyridin-3-yl)-1,3-benzodiazol-4-yl}acetamide
• 别名: 2-methoxy-N-[1-methyl-5-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-2-(3-pyridinyl)-1H-benzimidazol-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.53684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4855072
• LogD (pH = 7.4): 3.5140178
• Log P: 3.5144234
• 摩尔折射率: 154.7479 cm^3
• 极化性: 55.870876 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.19
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5