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

• ChemBase编号: 852796
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: N1(C(=O)CC(C1)NCc1cnccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NCc1cccnc1
• InChI: InChI=1S/C18H18F3N3O/c19-18(20,21)16-6-2-1-5-14(16)11-24-12-15(8-17(24)25)23-10-13-4-3-7-22-9-13/h1-7,9,15,23H,8,10-12H2
• InChIKey: CQWVFNCCYRFHKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43009642
• LogD (pH = 7.4): 1.300484
• Log P: 2.1598916
• 摩尔折射率: 87.8362 cm^3
• 极化性: 33.09778 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.61
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5