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

• ChemBase编号: 486881
• 分子式: C17H24ClNO2
• 平均质量: 309.83096
• 单一同位素质量: 309.14955669
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(CC1)CC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClNO2/c1-3-19-11-9-17(10-12-19,16(20)21-4-2)13-14-5-7-15(18)8-6-14/h5-8H,3-4,9-13H2,1-2H3
• InChIKey: PCMJZIOPYOCNDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.94168794
• LogD (pH = 7.4): 2.682611
• Log P: 3.8612218
• 摩尔折射率: 86.6381 cm^3
• 极化性: 34.006607 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: 3.93
• LOG S: -2.68
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3