{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}methanol

• ChemBase编号: 709775
• 分子式: C13H18F3N3O
• 平均质量: 289.2967296
• 单一同位素质量: 289.14019687
• SMILES: c1(N2CCC(CC2)CO)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: OCC1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H18F3N3O/c14-13(15,16)5-1-11-2-6-17-12(18-11)19-7-3-10(9-20)4-8-19/h2,6,10,20H,1,3-5,7-9H2
• InChIKey: ZFHHYPVPDPAAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}methanol
• 别名: {1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0716078
• LogD (pH = 7.4): 2.0817313
• Log P: 2.081862
• 摩尔折射率: 70.2419 cm^3
• 极化性: 25.434229 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.96
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4