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

• ChemBase编号: 705868
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1cc(NC(=O)COC)cc2c1n(CCc1ccccc1)cn2
• InChI: InChI=1S/C27H32N4O5/c1-3-36-27(34)23-11-7-8-13-31(23)26(33)21-15-20(29-24(32)17-35-2)16-22-25(21)30(18-28-22)14-12-19-9-5-4-6-10-19/h4-6,9-10,15-16,18,23H,3,7-8,11-14,17H2,1-2H3,(H,29,32)
• InChIKey: KMOSVOWYILLKNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.37403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8349583
• LogD (pH = 7.4): 2.8999846
• Log P: 2.9009035
• 摩尔折射率: 136.9106 cm^3
• 极化性: 52.791348 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.14
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 7