4-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)morpholine

• ChemBase编号: 355610
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H20N4O2/c22-17(21-6-5-14-15(11-21)19-12-18-14)13-3-1-2-4-16(13)20-7-9-23-10-8-20/h1-4,12H,5-11H2,(H,18,19)
• InChIKey: KJAQYZYUZSJWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)morpholine
• IUPAC传统名: 4-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)morpholine
• 别名: 5-(2-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.048266616
• LogD (pH = 7.4): 0.5627822
• Log P: 0.5794448
• 摩尔折射率: 88.7756 cm^3
• 极化性: 32.843967 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.17
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2