4-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-4-phenyl-1H-imidazol-5-yl)pyridine

• ChemBase编号: 446880
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1c(c(n(c1)CCCOC1CCN(CC1)C)c1ccncc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)OCCCn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-26-15-10-21(11-16-26)28-17-5-14-27-18-25-22(19-6-3-2-4-7-19)23(27)20-8-12-24-13-9-20/h2-4,6-9,12-13,18,21H,5,10-11,14-17H2,1H3
• InChIKey: WTLCEHXOBACJGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9858564
• LogD (pH = 7.4): 0.89280134
• Log P: 2.500872
• 摩尔折射率: 112.8905 cm^3
• 极化性: 46.22931 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.59
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7