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

• ChemBase编号: 775223
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: C1(CN(C(=O)c2ccncc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccncc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-2-27-20(26)21(14-16-5-3-6-18(22)13-16)9-4-12-24(15-21)19(25)17-7-10-23-11-8-17/h3,5-8,10-11,13H,2,4,9,12,14-15H2,1H3
• InChIKey: MSRGVOSBRDGHFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.520858
• LogD (pH = 7.4): 3.5236814
• Log P: 3.5237176
• 摩尔折射率: 104.5203 cm^3
• 极化性: 40.346073 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: 3.87
• LOG S: -3.19
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4