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

• ChemBase编号: 658179
• 分子式: C25H31F3N2O2
• 平均质量: 448.5210496
• 单一同位素质量: 448.2337629
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C(Cc3ncccc3C)C)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(Cc1ncccc1C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H31F3N2O2/c1-4-32-23(31)24(17-20-9-5-6-10-21(20)25(26,27)28)11-14-30(15-12-24)19(3)16-22-18(2)8-7-13-29-22/h5-10,13,19H,4,11-12,14-17H2,1-3H3
• InChIKey: HXNNJYIRDXLYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-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): 2.64137
• LogD (pH = 7.4): 4.4076514
• Log P: 5.5334992
• 摩尔折射率: 119.1513 cm^3
• 极化性: 45.331783 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.41
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6