ethyl 1-[2-(cyclohex-1-en-1-yl)acetyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 514083
• 分子式: C24H30F3NO3
• 平均质量: 437.4951096
• 单一同位素质量: 437.21777849
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C(=O)CC3=CCCCC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CC1=CCCCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H30F3NO3/c1-2-31-22(30)23(17-19-10-6-7-11-20(19)24(25,26)27)12-14-28(15-13-23)21(29)16-18-8-4-3-5-9-18/h6-8,10-11H,2-5,9,12-17H2,1H3
• InChIKey: RNNKXSLKYLXQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(cyclohex-1-en-1-yl)acetyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(cyclohex-1-en-1-yl)acetyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(1-cyclohexen-1-ylacetyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9016356
• LogD (pH = 7.4): 4.901636
• Log P: 4.901636
• 摩尔折射率: 113.9569 cm^3
• 极化性: 42.927856 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.12
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5