(3R,4R)-4-ethyl-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidine-3,4-diol

• ChemBase编号: 749566
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n12c(nc(c1)CN1C[C@H]([C@@](CC1)(O)CC)O)ccc(c2)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H23N3O2/c1-3-16(21)6-7-18(11-14(16)20)9-13-10-19-8-12(2)4-5-15(19)17-13/h4-5,8,10,14,20-21H,3,6-7,9,11H2,1-2H3/t14-,16-/m1/s1
• InChIKey: HWDHOSQXUHLCMP-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.393181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95102984
• LogD (pH = 7.4): 0.5066317
• Log P: 0.72670346
• 摩尔折射率: 82.9817 cm^3
• 极化性: 31.814459 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.19
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 3