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

• ChemBase编号: 333880
• 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)CN1CCC(CC1)O)C(=O)N1CCOCC1
• Canonical SMILES: OC1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-14-3-2-6-23-16(13-21-7-4-15(24)5-8-21)17(20-18(14)23)19(25)22-9-11-26-12-10-22/h2-3,6,15,24H,4-5,7-13H2,1H3
• InChIKey: IFLVRNMTMGAYHP-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-4-ol
• IUPAC传统名: 1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[8-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9319268
• LogD (pH = 7.4): -0.36017317
• Log P: -0.082229406
• 摩尔折射率: 100.6964 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: -1.41
• LOG S: -1.92
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3