4-{3-[(3-methoxypiperidin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine

• ChemBase编号: 376866
• 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)CN1CC(OC)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: COC1CCCN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-15-5-3-8-24-17(14-22-7-4-6-16(13-22)26-2)18(21-19(15)24)20(25)23-9-11-27-12-10-23/h3,5,8,16H,4,6-7,9-14H2,1-2H3
• InChIKey: CRBDKBMBJOJQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3-methoxypiperidin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine
• IUPAC传统名: 4-{3-[(3-methoxypiperidin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine
• 别名: 3-[(3-methoxy-1-piperidinyl)methyl]-8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.014618
• LogD (pH = 7.4): 0.63988465
• Log P: 1.0183
• 摩尔折射率: 105.2268 cm^3
• 极化性: 39.61575 Å^3
• 极化表面积: 59.31 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: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.11
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3