1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol

• ChemBase编号: 333524
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(O)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: OC1CCCN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-14-4-2-7-23-16(13-21-6-3-5-15(24)12-21)17(20-18(14)23)19(25)22-8-10-26-11-9-22/h2,4,7,15,24H,3,5-6,8-13H2,1H3
• InChIKey: JHJFCKWPVVMNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol
• IUPAC传统名: 1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol
• 别名: 1-{[8-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5476171
• LogD (pH = 7.4): 0.059716187
• Log P: 0.37517354
• 摩尔折射率: 100.4756 cm^3
• 极化性: 37.708233 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3