ethyl 4-[(2-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 686233
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccnc1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O2/c1-2-26-20(25)21(14-18-7-3-4-8-19(18)22)9-12-24(13-10-21)16-17-6-5-11-23-15-17/h3-8,11,15H,2,9-10,12-14,16H2,1H3
• InChIKey: UPKPAPYCIPVZKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.78882
• LogD (pH = 7.4): 3.5060172
• Log P: 4.0112143
• 摩尔折射率: 104.3452 cm^3
• 极化性: 40.860302 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.86
• LOG S: -2.92
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5