N-benzyl-3-{[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 386393
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(c(n2c(n1)cccc2)CN1C[C@@H]([C@H](CC1)O)O)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O[C@H]1CN(CC[C@@H]1O)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H26N4O3/c1-24(13-16-7-3-2-4-8-16)22(29)21-17(26-11-6-5-9-20(26)23-21)14-25-12-10-18(27)19(28)15-25/h2-9,11,18-19,27-28H,10,12-15H2,1H3/t18-,19-/m0/s1
• InChIKey: KKTSKHVCOMVNII-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-{[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.659085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84404606
• LogD (pH = 7.4): 0.51401615
• Log P: 0.6570281
• 摩尔折射率: 112.2904 cm^3
• 极化性: 42.48891 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.31
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 5