1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 543375
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c12n(c(CC(=O)N3CC(CN(C)C)(O)CCC3)cn1)cccc2C
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Cc1cnc2n1cccc2C)C
• InChI: InChI=1S/C18H26N4O2/c1-14-6-4-9-22-15(11-19-17(14)22)10-16(23)21-8-5-7-18(24,13-21)12-20(2)3/h4,6,9,11,24H,5,7-8,10,12-13H2,1-3H3
• InChIKey: LBQOKBATNMHHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-[(dimethylamino)methyl]-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.023268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8023071
• LogD (pH = 7.4): -1.4623492
• Log P: 0.18900551
• 摩尔折射率: 95.1905 cm^3
• 极化性: 36.09071 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.08
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4