4-{3-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]propyl}morpholine

• ChemBase编号: 511533
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(c(n(c1)CCCN1CCOCC1)c1ccncc1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)CCCn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-2-5-18(6-3-1)20-21(19-7-9-22-10-8-19)25(17-23-20)12-4-11-24-13-15-26-16-14-24/h1-3,5-10,17H,4,11-16H2
• InChIKey: XPJFALINNOAZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]propyl}morpholine
• IUPAC传统名: 4-{3-[4-phenyl-5-(pyridin-4-yl)imidazol-1-yl]propyl}morpholine
• 别名: 4-[3-(4-phenyl-5-pyridin-4-yl-1H-imidazol-1-yl)propyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.109336644
• LogD (pH = 7.4): 1.8116843
• Log P: 2.3211854
• 摩尔折射率: 103.4895 cm^3
• 极化性: 42.5353 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.87
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6