ethyl 4-[(4-chlorophenyl)methyl]-1-cyclopentylpiperidine-4-carboxylate

• ChemBase编号: 553851
• 分子式: C20H28ClNO2
• 平均质量: 349.89482
• 单一同位素质量: 349.18085682
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(CC1)C1CCCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H28ClNO2/c1-2-24-19(23)20(15-16-7-9-17(21)10-8-16)11-13-22(14-12-20)18-5-3-4-6-18/h7-10,18H,2-6,11-15H2,1H3
• InChIKey: SOCYVFOTOXULPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.541977
• LogD (pH = 7.4): 2.985454
• Log P: 4.8591156
• 摩尔折射率: 98.3027 cm^3
• 极化性: 38.802364 Å^3
• 极化表面积: 29.54 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: 4.78
• LOG S: -3.94
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4