ethyl 4-[(2-chlorophenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 556243
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1)c1cnccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cccnc1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-2-27-20(26)21(14-16-6-3-4-8-18(16)22)9-12-24(13-10-21)19(25)17-7-5-11-23-15-17/h3-8,11,15H,2,9-10,12-14H2,1H3
• InChIKey: ZZCFKDXDRQDNBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.362864
• LogD (pH = 7.4): 3.3677473
• Log P: 3.36781
• 摩尔折射率: 104.6743 cm^3
• 极化性: 40.349125 Å^3
• 极化表面积: 59.5 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: 0
• Log P: 2.89
• LOG S: -3.81
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4