ethyl 4-{2-oxo-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 672018
• 分子式: C22H30F3N3O3
• 平均质量: 441.4871096
• 单一同位素质量: 441.2239265
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C(CCNCc2cccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C22H30F3N3O3/c1-2-31-21(30)27-12-9-19(10-13-27)28-18(6-7-20(28)29)8-11-26-15-16-4-3-5-17(14-16)22(23,24)25/h3-5,14,18-19,26H,2,6-13,15H2,1H3
• InChIKey: LGLQMXUQLQYDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-oxo-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-oxo-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[2-oxo-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-1-pyrrolidinyl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9430995
• LogD (pH = 7.4): 0.14293906
• Log P: 2.2315114
• 摩尔折射率: 111.0954 cm^3
• 极化性: 42.21688 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6