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

• ChemBase编号: 333843
• 分子式: C21H26F3NO4
• 平均质量: 413.4306496
• 单一同位素质量: 413.18139298
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C(=O)C3OCCC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCCO1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H26F3NO4/c1-2-28-19(27)20(14-15-6-3-4-7-16(15)21(22,23)24)9-11-25(12-10-20)18(26)17-8-5-13-29-17/h3-4,6-7,17H,2,5,8-14H2,1H3
• InChIKey: MBQUMGGZBLXYDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.952875
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.448744
• LogD (pH = 7.4): 3.448744
• Log P: 3.448744
• 摩尔折射率: 101.0693 cm^3
• 极化性: 38.45865 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -2.57
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4