4-[(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)methyl]morpholine

• ChemBase编号: 453388
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c12C(c3cc(CN4CCOCC4)ccc3)NCCc2[nH]cn1
• Canonical SMILES: O1CCN(CC1)Cc1cccc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H22N4O/c1-2-13(11-21-6-8-22-9-7-21)10-14(3-1)16-17-15(4-5-18-16)19-12-20-17/h1-3,10,12,16,18H,4-9,11H2,(H,19,20)
• InChIKey: AIPXGDOQKYUNGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)methyl]morpholine
• IUPAC传统名: 4-[(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)methyl]morpholine
• 别名: 4-[3-(morpholin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.943981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0746665
• LogD (pH = 7.4): 0.46527636
• Log P: 0.8851104
• 摩尔折射率: 87.0112 cm^3
• 极化性: 33.667847 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: 0.5
• LOG S: -0.79
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 3