2-cyclopropyl-5-(4,4-difluoropiperidine-1-carbonyl)-4-methylpyrimidine

• ChemBase编号: 604045
• 分子式: C14H17F2N3O
• 平均质量: 281.3010864
• 单一同位素质量: 281.13396862
• SMILES: c1(C(=O)N2CCC(CC2)(F)F)c(nc(nc1)C1CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C14H17F2N3O/c1-9-11(8-17-12(18-9)10-2-3-10)13(20)19-6-4-14(15,16)5-7-19/h8,10H,2-7H2,1H3
• InChIKey: CEXCFMQBCYSIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-(4,4-difluoropiperidine-1-carbonyl)-4-methylpyrimidine
• IUPAC传统名: 2-cyclopropyl-5-(4,4-difluoropiperidine-1-carbonyl)-4-methylpyrimidine
• 别名: 2-cyclopropyl-5-[(4,4-difluoropiperidin-1-yl)carbonyl]-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5854208
• LogD (pH = 7.4): 1.5855138
• Log P: 1.585515
• 摩尔折射率: 69.8118 cm^3
• 极化性: 25.894102 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.02
• LOG S: -2.54
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2