ethyl 1-(3-fluoro-4-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 673284
• 分子式: C24H28FNO4
• 平均质量: 413.4818232
• 单一同位素质量: 413.2002366
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)c1cc(c(cc1)OC)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(c(c1)F)OC)CCc1ccccc1
• InChI: InChI=1S/C24H28FNO4/c1-3-30-23(28)24(12-11-18-7-5-4-6-8-18)13-15-26(16-14-24)22(27)19-9-10-21(29-2)20(25)17-19/h4-10,17H,3,11-16H2,1-2H3
• InChIKey: PKQTVAPVXWQKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-fluoro-4-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-fluoro-4-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-fluoro-4-methoxybenzoyl)-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.411037
• LogD (pH = 7.4): 4.411037
• Log P: 4.411037
• 摩尔折射率: 113.307 cm^3
• 极化性: 43.39531 Å^3
• 极化表面积: 55.84 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: 3.86
• LOG S: -5.51
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5