ethyl 1-(5-benzamido-1-cyclopentyl-1H-1,3-benzodiazole-7-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 399338
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1
• InChI: InChI=1S/C28H32N4O4/c1-2-36-28(35)24-14-8-9-15-31(24)27(34)22-16-20(30-26(33)19-10-4-3-5-11-19)17-23-25(22)32(18-29-23)21-12-6-7-13-21/h3-5,10-11,16-18,21,24H,2,6-9,12-15H2,1H3,(H,30,33)
• InChIKey: ZPQZCAVGSNTOCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 138.1733 cm^3
• 极化性: 53.256947 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.608383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2084293
• LogD (pH = 7.4): 4.2699046
• Log P: 4.2707667

Provided by Chembridge

• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.86