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

• ChemBase编号: 554467
• 分子式: C24H26F3NO4
• 平均质量: 449.4627496
• 单一同位素质量: 449.18139298
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cccc(c1)OC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H26F3NO4/c1-3-32-22(30)23(16-18-7-4-5-10-20(18)24(25,26)27)11-13-28(14-12-23)21(29)17-8-6-9-19(15-17)31-2/h4-10,15H,3,11-14,16H2,1-2H3
• InChIKey: GGJKXGCRLQWXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methoxybenzoyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-methoxybenzoyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(3-methoxybenzoyl)-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): 4.701615
• LogD (pH = 7.4): 4.701615
• Log P: 4.701615
• 摩尔折射率: 114.4633 cm^3
• 极化性: 42.94691 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: 4.38
• LOG S: -4.66
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4