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

• ChemBase编号: 646572
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1
• InChI: InChI=1S/C28H32N4O4/c1-2-36-28(35)20-11-8-14-31(17-20)27(34)23-15-21(30-26(33)19-9-4-3-5-10-19)16-24-25(23)32(18-29-24)22-12-6-7-13-22/h3-5,9-10,15-16,18,20,22H,2,6-8,11-14,17H2,1H3,(H,30,33)
• InChIKey: OTKPBDYIPPFYON-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-3-carboxylate
• IUPAC传统名: ethyl 1-(6-benzamido-3-cyclopentyl-1,3-benzodiazole-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 1-{[5-(benzoylamino)-1-cyclopentyl-1H-benzimidazol-7-yl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.61231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8957071
• LogD (pH = 7.4): 3.9585953
• Log P: 3.9594793
• 摩尔折射率: 138.4293 cm^3
• 极化性: 53.257015 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.54
• LOG S: -7.08
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5