[1-(2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol

• ChemBase编号: 670215
• 分子式: C13H19F3N4O
• 平均质量: 304.3113696
• 单一同位素质量: 304.15109591
• SMILES: n1c(C(F)(F)F)nccc1NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C13H19F3N4O/c14-13(15,16)12-18-5-4-11(19-12)17-6-8-20-7-2-1-3-10(20)9-21/h4-5,10,21H,1-3,6-9H2,(H,17,18,19)
• InChIKey: SDBFMJFORSQJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol
• IUPAC传统名: [1-(2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol
• 别名: [1-(2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.112598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7604338
• LogD (pH = 7.4): 1.0312822
• Log P: 1.9673651
• 摩尔折射率: 74.9878 cm^3
• 极化性: 27.018974 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -0.88
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6