1-(3-fluoropyridin-4-yl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 478053
• 分子式: C11H15FN2O2
• 平均质量: 226.2474032
• 单一同位素质量: 226.11175595
• SMILES: N1(c2c(F)cncc2)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1ccncc1F
• InChI: InChI=1S/C11H15FN2O2/c12-9-7-13-4-1-10(9)14-5-2-11(16,8-15)3-6-14/h1,4,7,15-16H,2-3,5-6,8H2
• InChIKey: ZFNIPXAVIXPSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-4-yl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-(3-fluoropyridin-4-yl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-(3-fluoropyridin-4-yl)-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1207948
• LogD (pH = 7.4): -0.47671494
• Log P: -0.44195452
• 摩尔折射率: 58.4523 cm^3
• 极化性: 21.865849 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.08
• LOG S: -0.92
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2