3-[4-(ethoxycarbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 518580
• 分子式: C22H23F3N2O4
• 平均质量: 436.4242296
• 单一同位素质量: 436.16099189
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc[n+](c1)[O-])Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O4/c1-2-31-20(29)21(14-16-6-3-4-8-18(16)22(23,24)25)9-12-26(13-10-21)19(28)17-7-5-11-27(30)15-17/h3-8,11,15H,2,9-10,12-14H2,1H3
• InChIKey: YVSRJSNIRNAMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(ethoxycarbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[4-(ethoxycarbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: ethyl 1-[(1-oxido-3-pyridinyl)carbonyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3814542
• LogD (pH = 7.4): 2.3814569
• Log P: 2.3814569
• 摩尔折射率: 109.1555 cm^3
• 极化性: 40.091076 Å^3
• 极化表面积: 73.55 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: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.53
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4