1-{2-[5-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-2-one

• ChemBase编号: 675149
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c(c(n(c1)CCN1C(=O)CCCC1)c1cc(O)ccc1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)c1n(CCN2CCCCC2=O)cnc1c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-19-10-6-9-18(15-19)22-21(17-7-2-1-3-8-17)23-16-25(22)14-13-24-12-5-4-11-20(24)27/h1-3,6-10,15-16,26H,4-5,11-14H2
• InChIKey: MPAQBAXZHCXWBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.677855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0615547
• LogD (pH = 7.4): 3.285936
• Log P: 3.2922993
• 摩尔折射率: 105.4549 cm^3
• 极化性: 43.07219 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.97
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5