1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 831676
• 分子式: C15H18F3N3O
• 平均质量: 313.3181296
• 单一同位素质量: 313.14019687
• SMILES: c1(c(N2CCC(N3C(=O)CCC3)CC2)nccc1)C(F)(F)F
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O/c16-15(17,18)12-3-1-7-19-14(12)20-9-5-11(6-10-20)21-8-2-4-13(21)22/h1,3,7,11H,2,4-6,8-10H2
• InChIKey: GZRMOQOVYLGOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.531634
• LogD (pH = 7.4): 1.8114269
• Log P: 1.8166267
• 摩尔折射率: 77.2345 cm^3
• 极化性: 28.052223 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2