4-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 547588
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n(C2CCN(C(=O)Nc3ccccc3)CC2)ccn1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nccn1C1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-19-8-4-5-16(15-19)20-22-11-14-25(20)18-9-12-24(13-10-18)21(27)23-17-6-2-1-3-7-17/h1-8,11,14-15,18,26H,9-10,12-13H2,(H,23,27)
• InChIKey: OCOYJCHSWVSAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(3-hydroxyphenyl)imidazol-1-yl]-N-phenylpiperidine-1-carboxamide
• 别名: 4-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.525677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.403501
• LogD (pH = 7.4): 2.9394288
• Log P: 2.9610562
• 摩尔折射率: 115.8461 cm^3
• 极化性: 40.25857 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.25
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3