ethyl 1-(3-hydroxybutyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 515067
• 分子式: C20H28F3NO3
• 平均质量: 387.4364296
• 单一同位素质量: 387.20212842
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(CCC(O)C)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCC(O)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H28F3NO3/c1-3-27-18(26)19(9-12-24(13-10-19)11-8-15(2)25)14-16-6-4-5-7-17(16)20(21,22)23/h4-7,15,25H,3,8-14H2,1-2H3
• InChIKey: XXSNVGNFVDFJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-hydroxybutyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-hydroxybutyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(3-hydroxybutyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.622945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60565585
• LogD (pH = 7.4): 2.335268
• Log P: 3.5646503
• 摩尔折射率: 98.6349 cm^3
• 极化性: 37.491573 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6