ethyl 4-[(2-chlorophenyl)methyl]-1-(4-oxo-4-phenylbutanoyl)piperidine-4-carboxylate

• ChemBase编号: 443491
• 分子式: C25H28ClNO4
• 平均质量: 441.94712
• 单一同位素质量: 441.17068606
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(C(=O)CCC(=O)c2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCC(=O)c1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C25H28ClNO4/c1-2-31-24(30)25(18-20-10-6-7-11-21(20)26)14-16-27(17-15-25)23(29)13-12-22(28)19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3
• InChIKey: NUCILQDJYNNGSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.967149
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.31041
• LogD (pH = 7.4): 4.31041
• Log P: 4.31041
• 摩尔折射率: 120.8711 cm^3
• 极化性: 47.03102 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.35
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7