4-(hydroxymethyl)-1-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 545025
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(cc(nc1)c1ccc(C(=O)N2CCC(CC2)(O)CO)cc1)c1ccccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1ccc(cc1)c1ncn(c1)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-15-22(28)10-12-24(13-11-22)21(27)18-8-6-17(7-9-18)20-14-25(16-23-20)19-4-2-1-3-5-19/h1-9,14,16,26,28H,10-13,15H2
• InChIKey: DCHHMYJADJVXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[4-(1-phenylimidazol-4-yl)benzoyl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3974876
• LogD (pH = 7.4): 1.6153332
• Log P: 1.6192048
• 摩尔折射率: 117.5486 cm^3
• 极化性: 42.764385 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 0.79
• LOG S: -2.63
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4