ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohex-1-en-1-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 444472
• 分子式: C23H30ClNO3
• 平均质量: 403.9422
• 单一同位素质量: 403.19142151
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CC1=CCCCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H30ClNO3/c1-2-28-22(27)23(17-19-8-10-20(24)11-9-19)12-14-25(15-13-23)21(26)16-18-6-4-3-5-7-18/h6,8-11H,2-5,7,12-17H2,1H3
• InChIKey: PBVPAMDPZPRHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohex-1-en-1-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohex-1-en-1-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(1-cyclohexen-1-ylacetyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.627832
• LogD (pH = 7.4): 4.6278324
• Log P: 4.6278324
• 摩尔折射率: 112.788 cm^3
• 极化性: 43.77228 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.93
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5