ethyl 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 578760
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2c([nH]1)cccc2)Cc1ccccc1Cl
• InChI: InChI=1S/C23H26ClN3O2/c1-2-29-22(28)23(15-17-7-3-4-8-18(17)24)11-13-27(14-12-23)16-21-25-19-9-5-6-10-20(19)26-21/h3-10H,2,11-16H2,1H3,(H,25,26)
• InChIKey: FQUCMFDYMHOGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(1H-benzimidazol-2-ylmethyl)-4-(2-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.480438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2808366
• LogD (pH = 7.4): 4.492555
• Log P: 4.5883117
• 摩尔折射率: 114.7396 cm^3
• 极化性: 46.081467 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -4.13
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5