ethyl 1-[(6-methylpyridin-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 503440
• 分子式: C23H27F3N2O2
• 平均质量: 420.4678896
• 单一同位素质量: 420.20246277
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(Cc3nc(ccc3)C)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(n1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O2/c1-3-30-21(29)22(15-18-8-4-5-10-20(18)23(24,25)26)11-13-28(14-12-22)16-19-9-6-7-17(2)27-19/h4-10H,3,11-16H2,1-2H3
• InChIKey: PBADCEWIKYZPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-methylpyridin-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(6-methylpyridin-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(6-methyl-2-pyridinyl)methyl]-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): 2.8925319
• LogD (pH = 7.4): 4.321355
• Log P: 4.4978604
• 摩尔折射率: 109.5834 cm^3
• 极化性: 41.742275 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.06
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5