ethyl 1-(1H-1,3-benzodiazole-5-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 626047
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: C1(CN(C(=O)c2cc3nc[nH]c3cc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)nc[nH]2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-2-30-22(29)23(13-16-5-3-6-18(24)11-16)9-4-10-27(14-23)21(28)17-7-8-19-20(12-17)26-15-25-19/h3,5-8,11-12,15H,2,4,9-10,13-14H2,1H3,(H,25,26)
• InChIKey: JMXHMMHHQNNQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-1,3-benzodiazole-5-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1H-1,3-benzodiazole-5-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(1H-benzimidazol-5-ylcarbonyl)-3-(3-chlorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.748561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9327707
• LogD (pH = 7.4): 4.0262556
• Log P: 4.027648
• 摩尔折射率: 115.5877 cm^3
• 极化性: 45.544804 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.72
• LOG S: -4.52
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4