ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(pyridin-2-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 402304
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: C1(CN(C(=O)CCc2ncccc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1ccccn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-2-29-22(28)23(16-18-7-5-8-19(24)15-18)12-6-14-26(17-23)21(27)11-10-20-9-3-4-13-25-20/h3-5,7-9,13,15H,2,6,10-12,14,16-17H2,1H3
• InChIKey: YQTIWPRXHBIUOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.776208
• LogD (pH = 7.4): 3.8217523
• Log P: 3.8223677
• 摩尔折射率: 112.7489 cm^3
• 极化性: 44.234024 Å^3
• 极化表面积: 59.5 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: 3.93
• LOG S: -5.16
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6