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

• ChemBase编号: 547620
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(CC1)CCO)C(=O)N1CCOCC1
• Canonical SMILES: OCCC1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c25-12-6-16-4-8-22(9-5-16)15-17-19(20(26)23-10-13-27-14-11-23)21-18-3-1-2-7-24(17)18/h1-3,7,16,25H,4-6,8-15H2
• InChIKey: ZGIVGITZCZAFMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2008722
• LogD (pH = 7.4): -0.4408456
• Log P: 0.2315649
• 摩尔折射率: 105.1512 cm^3
• 极化性: 39.62046 Å^3
• 极化表面积: 70.31 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: 1
• Log P: -1.01
• LOG S: -2.36
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5