4-(hydroxymethyl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

• ChemBase编号: 545175
• 分子式: C12H15F3N2O2
• 平均质量: 276.2549096
• 单一同位素质量: 276.10856239
• SMILES: c1(c(N2CCC(CC2)(O)CO)nccc1)C(F)(F)F
• Canonical SMILES: OCC1(O)CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C12H15F3N2O2/c13-12(14,15)9-2-1-5-16-10(9)17-6-3-11(19,8-18)4-7-17/h1-2,5,18-19H,3-4,6-8H2
• InChIKey: OCKMFZNNVIFWLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8065605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6030999
• LogD (pH = 7.4): 0.8824609
• Log P: 0.88764954
• 摩尔折射率: 64.5231 cm^3
• 极化性: 23.392908 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.49
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2