ethyl 1-(1,2-oxazol-3-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 841357
• 分子式: C20H23F3N2O3
• 平均质量: 396.4034296
• 单一同位素质量: 396.16607727
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(Cc3nocc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccon1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O3/c1-2-27-18(26)19(13-15-5-3-4-6-17(15)20(21,22)23)8-10-25(11-9-19)14-16-7-12-28-24-16/h3-7,12H,2,8-11,13-14H2,1H3
• InChIKey: XGUOTMOPCBYBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,2-oxazol-3-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1,2-oxazol-3-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(3-isoxazolylmethyl)-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): 2.8159592
• LogD (pH = 7.4): 3.8846486
• Log P: 3.948708
• 摩尔折射率: 98.5908 cm^3
• 极化性: 36.98527 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -2.7
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5