4-[3-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propyl]morpholine

• ChemBase编号: 626846
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c([nH]cn1)CCN(C2)Cc1ccc(cc1)OCCCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCCOc1ccc(cc1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H28N4O2/c1(7-23-9-12-25-13-10-23)11-26-18-4-2-17(3-5-18)14-24-8-6-19-20(15-24)22-16-21-19/h2-5,16H,1,6-15H2,(H,21,22)
• InChIKey: BHTVHGATEIPEAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.559401
• LogD (pH = 7.4): 0.5103823
• Log P: 1.0357382
• 摩尔折射率: 103.3656 cm^3
• 极化性: 39.872658 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.49
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 7