1-(5-fluoro-1H-indole-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 647479
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H17FN2O3/c16-11-1-2-12-10(7-11)8-13(17-12)14(20)18-5-3-15(21,9-19)4-6-18/h1-2,7-8,17,19,21H,3-6,9H2
• InChIKey: YQKAXALQKSUCKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-1H-indole-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-(5-fluoro-1H-indole-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-[(5-fluoro-1H-indol-2-yl)carbonyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.384718
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.01557052
• LogD (pH = 7.4): -0.01557438
• Log P: -0.015570411
• 摩尔折射率: 76.0164 cm^3
• 极化性: 29.61672 Å^3
• 极化表面积: 76.56 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: 3
• Log P: -0.92
• LOG S: -1.86
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 2