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

• ChemBase编号: 434658
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)OC)c1c(OC2CCN(CC2)C)cccc1
• Canonical SMILES: COc1cc(ccc1O)c1nccn1c1ccccc1OC1CCN(CC1)C
• InChI: InChI=1S/C22H25N3O3/c1-24-12-9-17(10-13-24)28-20-6-4-3-5-18(20)25-14-11-23-22(25)16-7-8-19(26)21(15-16)27-2/h3-8,11,14-15,17,26H,9-10,12-13H2,1-2H3
• InChIKey: LJBRBYWFHNLBRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.651619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29204592
• LogD (pH = 7.4): 1.8094246
• Log P: 2.8864279
• 摩尔折射率: 129.4664 cm^3
• 极化性: 43.341194 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.64
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5