5-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 680763
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: N1(C(=O)CCC1CCNCc1cnccc1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C1CCC(N1Cc1ccc(cc1)OC(F)(F)F)CCNCc1cccnc1
• InChI: InChI=1S/C20H22F3N3O2/c21-20(22,23)28-18-6-3-15(4-7-18)14-26-17(5-8-19(26)27)9-11-25-13-16-2-1-10-24-12-16/h1-4,6-7,10,12,17,25H,5,8-9,11,13-14H2
• InChIKey: RJCXHIMJJRJPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-{2-[(3-pyridinylmethyl)amino]ethyl}-1-[4-(trifluoromethoxy)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.066772535
• LogD (pH = 7.4): 1.2142957
• Log P: 3.0617754
• 摩尔折射率: 94.5532 cm^3
• 极化性: 37.493397 Å^3
• 极化表面积: 54.46 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: 2.6
• LOG S: -3.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8