3-[({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 455486
• 分子式: C13H19F3N4O
• 平均质量: 304.3113696
• 单一同位素质量: 304.15109591
• SMILES: C(c1nc(nc(c1)C)CNCC1(O)CNCCC1)(F)(F)F
• Canonical SMILES: Cc1nc(CNCC2(O)CCCNC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H19F3N4O/c1-9-5-10(13(14,15)16)20-11(19-9)6-18-8-12(21)3-2-4-17-7-12/h5,17-18,21H,2-4,6-8H2,1H3
• InChIKey: SIQRUFILUWGBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)methyl]piperidin-3-ol
• 别名: 3-[({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0586815
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.001701
• LogD (pH = 7.4): -1.7376182
• Log P: 0.6452024
• 摩尔折射率: 71.7917 cm^3
• 极化性: 27.296919 Å^3
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.43
• LOG S: -0.78
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5