2-methoxy-5-{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 585619
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(C2CN(Cc3cnccc3)CCC2)ccn1)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)c1nccn1C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-27-20-7-6-17(12-19(20)26)21-23-9-11-25(21)18-5-3-10-24(15-18)14-16-4-2-8-22-13-16/h2,4,6-9,11-13,18,26H,3,5,10,14-15H2,1H3
• InChIKey: QHPCRAOKERKILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 2-methoxy-5-{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]imidazol-2-yl}phenol
• 别名: 2-methoxy-5-{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.527032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5720118
• LogD (pH = 7.4): 1.5375274
• Log P: 2.4002185
• 摩尔折射率: 115.1412 cm^3
• 极化性: 40.99078 Å^3
• 极化表面积: 63.41 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: 1.74
• LOG S: -1.03
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5