4,5-dimethyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 583640
• 分子式: C12H16F3N3
• 平均质量: 259.2707496
• 单一同位素质量: 259.12963219
• SMILES: c1(c(c(ncn1)C)C)N1CCC(C(F)(F)F)CC1
• Canonical SMILES: FC(C1CCN(CC1)c1ncnc(c1C)C)(F)F
• InChI: InChI=1S/C12H16F3N3/c1-8-9(2)16-7-17-11(8)18-5-3-10(4-6-18)12(13,14)15/h7,10H,3-6H2,1-2H3
• InChIKey: ODTFQJMZUDEQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
• 别名: 4,5-dimethyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3361814
• LogD (pH = 7.4): 2.800722
• Log P: 2.811708
• 摩尔折射率: 64.6456 cm^3
• 极化性: 22.84977 Å^3
• 极化表面积: 29.02 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: 2
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.0
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2