4-[1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)ethyl]morpholine

• ChemBase编号: 321544
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1[nH]c2c(n1)CNCC2)N1CCOCC1
• InChI: InChI=1S/C18H24N4O/c1-13(22-8-10-23-11-9-22)14-2-4-15(5-3-14)18-20-16-6-7-19-12-17(16)21-18/h2-5,13,19H,6-12H2,1H3,(H,20,21)
• InChIKey: QNZFHBGFEJJAIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.258687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0999498
• LogD (pH = 7.4): 0.23147729
• Log P: 1.3900262
• 摩尔折射率: 102.1737 cm^3
• 极化性: 36.194527 Å^3
• 极化表面积: 53.18 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: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -0.79
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 3