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

• ChemBase编号: 410441
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)N1C(c3cnccc3)CCCC1)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C29H31N5O3/c1-33-27-23(31-26(35)13-16-37-2)17-22(18-24(27)32-28(33)20-9-4-3-5-10-20)29(36)34-15-7-6-12-25(34)21-11-8-14-30-19-21/h3-5,8-11,14,17-19,25H,6-7,12-13,15-16H2,1-2H3,(H,31,35)
• InChIKey: HMKWNKVRRUBLIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.283052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4299562
• LogD (pH = 7.4): 3.522196
• Log P: 3.5234783
• 摩尔折射率: 154.1223 cm^3
• 极化性: 55.940132 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.52
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6