1-[5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 739386
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(C(=O)N2CC(C(=O)N)CCC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCCC(C1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C25H29N5O4/c1-34-15-22(31)28-19-12-20(25(33)29-10-5-8-18(14-29)24(26)32)23-21(13-19)27-16-30(23)11-9-17-6-3-2-4-7-17/h2-4,6-7,12-13,16,18H,5,8-11,14-15H2,1H3,(H2,26,32)(H,28,31)
• InChIKey: BBDOSBDVVORZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[6-(2-methoxyacetamido)-3-(2-phenylethyl)-1,3-benzodiazole-4-carbonyl]piperidine-3-carboxamide
• 别名: 1-{[5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazol-7-yl]carbonyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.37412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2125132
• LogD (pH = 7.4): 1.2790291
• Log P: 1.2799711
• 摩尔折射率: 129.4711 cm^3
• 极化性: 49.551437 Å^3
• 极化表面积: 119.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.46
• 极化表面积: 119.55 Å^2
• 可自由旋转的化学键: 7