4-(hydroxymethyl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol

• ChemBase编号: 848023
• 分子式: C13H18F3N3O2
• 平均质量: 305.2961296
• 单一同位素质量: 305.13511149
• SMILES: c1(N2CCC(CC2)(O)CO)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: OCC1(O)CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H18F3N3O2/c14-13(15,16)3-1-10-2-6-17-11(18-10)19-7-4-12(21,9-20)5-8-19/h2,6,20-21H,1,3-5,7-9H2
• InChIKey: DZFPFCCCEZQZPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.80645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8447184
• LogD (pH = 7.4): 0.85479754
• Log P: 0.85492784
• 摩尔折射率: 71.6058 cm^3
• 极化性: 26.144613 Å^3
• 极化表面积: 69.48 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.32
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4