1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 479521
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c12n(c(CC(=O)N3C[C@@H]([C@@](CC3)(O)C)O)cn1)cccc2C
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C16H21N3O3/c1-11-4-3-6-19-12(9-17-15(11)19)8-14(21)18-7-5-16(2,22)13(20)10-18/h3-4,6,9,13,20,22H,5,7-8,10H2,1-2H3/t13-,16+/m0/s1
• InChIKey: ZMPXSKNLCPWKJY-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: (3S*,4R*)-4-methyl-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4148018
• LogD (pH = 7.4): -0.67182547
• Log P: -0.6205287
• 摩尔折射率: 83.2379 cm^3
• 极化性: 31.526009 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.01
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 2