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

• ChemBase编号: 769838
• 分子式: C16H22ClNO2
• 平均质量: 295.80438
• 单一同位素质量: 295.13390663
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(CC1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClNO2/c1-3-20-15(19)16(8-10-18(2)11-9-16)12-13-4-6-14(17)7-5-13/h4-7H,3,8-12H2,1-2H3
• InChIKey: AYDJPSOWJROTCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7767802
• LogD (pH = 7.4): 2.5479
• Log P: 3.5044138
• 摩尔折射率: 81.8895 cm^3
• 极化性: 32.166103 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -2.26
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3