ethyl 4-[(2-chlorophenyl)methyl]-1-cyclopentanecarbonylpiperidine-4-carboxylate

• ChemBase编号: 395667
• 分子式: C21H28ClNO3
• 平均质量: 377.90492
• 单一同位素质量: 377.17577144
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H28ClNO3/c1-2-26-20(25)21(15-17-9-5-6-10-18(17)22)11-13-23(14-12-21)19(24)16-7-3-4-8-16/h5-6,9-10,16H,2-4,7-8,11-15H2,1H3
• InChIKey: RFKJCKDCCWGVFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.400241
• LogD (pH = 7.4): 4.400242
• Log P: 4.400242
• 摩尔折射率: 102.7619 cm^3
• 极化性: 40.34089 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.91
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4