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

• ChemBase编号: 440165
• 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)c1ccncc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccncc1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-2-27-20(26)21(15-17-5-3-4-6-18(17)22)9-13-24(14-10-21)19(25)16-7-11-23-12-8-16/h3-8,11-12H,2,9-10,13-15H2,1H3
• InChIKey: CEKDQXJOHONVIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3649385
• LogD (pH = 7.4): 3.3677738
• Log P: 3.36781
• 摩尔折射率: 104.6743 cm^3
• 极化性: 40.348503 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: -3.82
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4