1-{1-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 662602
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: n1c(nc(cc1N1CC(N2C(=O)CCC2)CCC1)C(C)C)C(F)(F)F
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C17H23F3N4O/c1-11(2)13-9-14(22-16(21-13)17(18,19)20)23-7-3-5-12(10-23)24-8-4-6-15(24)25/h9,11-12H,3-8,10H2,1-2H3
• InChIKey: MXRLIBACYILYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7652507
• LogD (pH = 7.4): 3.7653477
• Log P: 3.765349
• 摩尔折射率: 89.2887 cm^3
• 极化性: 32.60809 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.99
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3