4-(hydroxymethyl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 335401
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-12-14(19-15(18-12)13-5-3-2-4-6-13)16(22)20-9-7-17(23,11-21)8-10-20/h2-6,21,23H,7-11H2,1H3,(H,18,19)
• InChIKey: FSHNFTVDBQWKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.5727
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.30848455
• LogD (pH = 7.4): 0.31434196
• Log P: 0.3146764
• 摩尔折射率: 97.6701 cm^3
• 极化性: 33.579247 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.88
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3