1-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 559051
• 分子式: C15H20FN3O2
• 平均质量: 293.3366032
• 单一同位素质量: 293.15395512
• SMILES: n1c([nH]c2c1ccc(c2)F)CCN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)CCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C15H20FN3O2/c16-11-1-2-12-13(9-11)18-14(17-12)3-6-19-7-4-15(21,10-20)5-8-19/h1-2,9,20-21H,3-8,10H2,(H,17,18)
• InChIKey: PNCDNKUACKWIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.026662
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.801372
• LogD (pH = 7.4): -0.7391812
• Log P: 0.20550819
• 摩尔折射率: 77.6602 cm^3
• 极化性: 30.992804 Å^3
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.66
• LOG S: -0.9
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4