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

• ChemBase编号: 517672
• 分子式: C15H20ClNO2
• 平均质量: 281.7778
• 单一同位素质量: 281.11825657
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CCOC(=O)C1(CCNCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C15H20ClNO2/c1-2-19-14(18)15(7-9-17-10-8-15)11-12-5-3-4-6-13(12)16/h3-6,17H,2,7-11H2,1H3
• InChIKey: IOPUTNXTDDFLMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.06813702
• LogD (pH = 7.4): 0.92669684
• Log P: 3.1213658
• 摩尔折射率: 76.5948 cm^3
• 极化性: 30.329147 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 3.7
• LOG S: -3.41
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5