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

• ChemBase编号: 740551
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)COC)c2)CCc2ccccc2)CC(C(=O)OCC)CCC1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N1CCCC(C1)C(=O)OCC
• InChI: InChI=1S/C27H32N4O5/c1-3-36-27(34)20-10-7-12-30(16-20)26(33)21-14-22-25(23(15-21)29-24(32)17-35-2)31(18-28-22)13-11-19-8-5-4-6-9-19/h4-6,8-9,14-15,18,20H,3,7,10-13,16-17H2,1-2H3,(H,29,32)
• InChIKey: BTVCDSGIQGFWMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.525539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5069683
• LogD (pH = 7.4): 2.5884092
• Log P: 2.5896158
• 摩尔折射率: 137.1666 cm^3
• 极化性: 52.791153 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: 3.33
• LOG S: -5.28
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 7