(3S,4R)-1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 516856
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(n2c(nc1c1ccc(cc1)F)cccc2)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1c(nc2n1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O2/c21-16-6-4-14(5-7-16)20-17(24-9-2-1-3-19(24)22-20)11-23-10-8-15(13-25)18(26)12-23/h1-7,9,15,18,25-26H,8,10-13H2/t15-,18-/m1/s1
• InChIKey: POEWOXHSQMCSKO-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2363876
• LogD (pH = 7.4): 0.5949346
• Log P: 1.5420384
• 摩尔折射率: 99.1422 cm^3
• 极化性: 38.805805 Å^3
• 极化表面积: 61.0 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: 2
• Log P: 1.43
• LOG S: -2.0
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4