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

• ChemBase编号: 598080
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCC(CC1)CO)C(=O)N1CCOCC1
• Canonical SMILES: OCC1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-15-3-2-6-24-17(13-22-7-4-16(14-25)5-8-22)18(21-19(15)24)20(26)23-9-11-27-12-10-23/h2-3,6,16,25H,4-5,7-14H2,1H3
• InChIKey: KMUZYVRGFVVJAD-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-yl)methanol
• IUPAC传统名: (1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[8-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.755707
• LogD (pH = 7.4): -0.06476667
• Log P: 0.37837136
• 摩尔折射率: 105.5144 cm^3
• 极化性: 39.54457 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.59
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4