(3S,4R)-1-(5-fluoro-1H-indole-2-carbonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 542198
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)CO)O)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H17FN2O3/c16-11-1-2-12-10(5-11)6-13(17-12)15(21)18-4-3-9(8-19)14(20)7-18/h1-2,5-6,9,14,17,19-20H,3-4,7-8H2/t9-,14-/m1/s1
• InChIKey: IBOZZKWIIORBLK-YMTOWFKASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-fluoro-1H-indole-2-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(5-fluoro-1H-indole-2-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(5-fluoro-1H-indol-2-yl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 12.394152
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.17801666
• LogD (pH = 7.4): 0.1780129
• Log P: 0.17801675
• 摩尔折射率: 75.9152 cm^3
• 极化性: 29.616714 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: -1.26
• LOG S: -1.57
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 2