ethyl 3-[(3-chlorophenyl)methyl]-1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 622068
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: C1(CN(C(=O)c2nc(ccc2)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc(n1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN2O3/c1-3-28-21(27)22(14-17-8-5-9-18(23)13-17)11-6-12-25(15-22)20(26)19-10-4-7-16(2)24-19/h4-5,7-10,13H,3,6,11-12,14-15H2,1-2H3
• InChIKey: NMABMDJKHDGHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0408506
• LogD (pH = 7.4): 4.040937
• Log P: 4.040938
• 摩尔折射率: 108.7398 cm^3
• 极化性: 42.113785 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: 4.37
• LOG S: -3.7
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4