4-(1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-imidazol-2-yl)pyridine

• ChemBase编号: 747719
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(c(ncc1)c1ccncc1)c1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)n1ccnc1c1ccncc1
• InChI: InChI=1S/C20H22N4O/c1-23-13-8-19(9-14-23)25-18-4-2-17(3-5-18)24-15-12-22-20(24)16-6-10-21-11-7-16/h2-7,10-12,15,19H,8-9,13-14H2,1H3
• InChIKey: OGZNXVFSXQIDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-imidazol-2-yl)pyridine
• IUPAC传统名: 4-(1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}imidazol-2-yl)pyridine
• 别名: 4-(1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-imidazol-2-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96384466
• LogD (pH = 7.4): 1.1488683
• Log P: 2.412643
• 摩尔折射率: 118.8654 cm^3
• 极化性: 39.343945 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.58
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4