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

• ChemBase编号: 558225
• 分子式: C21H20FN3O4
• 平均质量: 397.3996032
• 单一同位素质量: 397.14378436
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C21H20FN3O4/c1-12-3-2-4-18-23-19(20(22)25(12)18)21(27)24-8-7-14(15(26)10-24)13-5-6-16-17(9-13)29-11-28-16/h2-6,9,14-15,26H,7-8,10-11H2,1H3/t14-,15+/m0/s1
• InChIKey: VTMUMGAOVYVFFD-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.467651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5718119
• LogD (pH = 7.4): 1.5718913
• Log P: 1.5718924
• 摩尔折射率: 103.5938 cm^3
• 极化性: 38.801582 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.74
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2