ethyl 1-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 554021
• 分子式: C22H27F3N2O4
• 平均质量: 440.4559896
• 单一同位素质量: 440.19229201
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(C(=O)OCC)CC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N2O4/c1-2-31-21(30)16-8-10-26(11-9-16)20(29)17-6-7-19(28)27(14-17)13-15-4-3-5-18(12-15)22(23,24)25/h3-5,12,16-17H,2,6-11,13-14H2,1H3
• InChIKey: YSFOKUFZHKFDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 1-({6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}carbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2858305
• LogD (pH = 7.4): 2.2858312
• Log P: 2.2858312
• 摩尔折射率: 107.943 cm^3
• 极化性: 40.83899 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.31
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4