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

• ChemBase编号: 449160
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C(=O)c3ccncc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccncc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O3/c1-2-30-20(29)21(15-17-5-3-4-6-18(17)22(23,24)25)9-13-27(14-10-21)19(28)16-7-11-26-12-8-16/h3-8,11-12H,2,9-10,13-15H2,1H3
• InChIKey: UDOWLOYBWQQSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(pyridine-4-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(pyridine-4-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-isonicotinoyl-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): 3.6387422
• LogD (pH = 7.4): 3.6415775
• Log P: 3.641614
• 摩尔折射率: 105.8432 cm^3
• 极化性: 39.5528 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.96
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4