ethyl 4-[(4-chlorophenyl)methyl]-1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 840098
• 分子式: C24H31ClN2O2
• 平均质量: 414.96814
• 单一同位素质量: 414.20740592
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(C(Cc2nc(ccc2)C)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(Cc1cccc(n1)C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H31ClN2O2/c1-4-29-23(28)24(17-20-8-10-21(25)11-9-20)12-14-27(15-13-24)19(3)16-22-7-5-6-18(2)26-22/h5-11,19H,4,12-17H2,1-3H3
• InChIKey: POPPUXDCGQUIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.001522
• LogD (pH = 7.4): 3.7882898
• Log P: 4.877644
• 摩尔折射率: 117.5327 cm^3
• 极化性: 46.23297 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.6
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6