N-[1-ethyl-2-(3-methoxyphenyl)-7-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 456507
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c1(n(c2c(C(=O)N3C(c4ncccc4)CCCC3)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C29H31N5O3/c1-4-33-27-23(29(36)34-15-8-6-13-26(34)24-12-5-7-14-30-24)17-21(31-19(2)35)18-25(27)32-28(33)20-10-9-11-22(16-20)37-3/h5,7,9-12,14,16-18,26H,4,6,8,13,15H2,1-3H3,(H,31,35)
• InChIKey: OXVIFRIAPPJIEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8601198
• LogD (pH = 7.4): 3.892957
• Log P: 3.8933847
• 摩尔折射率: 153.7342 cm^3
• 极化性: 55.926586 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: 4.53
• LOG S: -6.54
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4