3-(1-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)phenol

• ChemBase编号: 342090
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(O)ccc1)CC1CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)Cn1cnc(c1c1cccc(c1)O)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-13-12-25-11-5-6-18(15-25)16-26-17-24-22(19-7-2-1-3-8-19)23(26)20-9-4-10-21(28)14-20/h1-4,7-10,14,17-18,27-28H,5-6,11-13,15-16H2
• InChIKey: ASFUDXOVNXKHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)phenol
• IUPAC传统名: 3-(3-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-5-phenylimidazol-4-yl)phenol
• 别名: 3-(1-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.90371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32622012
• LogD (pH = 7.4): 1.1226758
• Log P: 2.6173196
• 摩尔折射率: 112.1309 cm^3
• 极化性: 45.795784 Å^3
• 极化表面积: 61.52 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: 2
• Log P: 3.54
• LOG S: -3.39
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6