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

• ChemBase编号: 823433
• 分子式: C19H26ClNO2
• 平均质量: 335.86824
• 单一同位素质量: 335.16520676
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(CC1)C1CCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClNO2/c1-2-23-18(22)19(14-15-6-8-16(20)9-7-15)10-12-21(13-11-19)17-4-3-5-17/h6-9,17H,2-5,10-14H2,1H3
• InChIKey: NCHHLKIAKLCZOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3230594
• LogD (pH = 7.4): 2.99607
• Log P: 4.414547
• 摩尔折射率: 93.7017 cm^3
• 极化性: 36.961052 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: 4.22
• LOG S: -3.58
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4