(3S,4R)-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 545591
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C15H18FN3O3/c1-9-3-2-4-12-17-13(14(16)19(9)12)15(22)18-6-5-10(8-20)11(21)7-18/h2-4,10-11,20-21H,5-8H2,1H3/t10-,11-/m1/s1
• InChIKey: NGVCSYDJRUVMMQ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• LogD (pH = 7.4): -0.580268
• Log P: -0.58026695
• 摩尔折射率: 79.5618 cm^3
• 极化性: 29.242573 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.43433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58034736

Provided by Chembridge

• Log P: -1.07
• LOG S: -1.84
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2