1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 682440
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccccc1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-20(17-25-16-13-23-21(25)18-7-3-1-4-8-18)24-14-11-22(27,12-15-24)19-9-5-2-6-10-19/h1-10,13,16,27H,11-12,14-15,17H2
• InChIKey: NKMPCSHYNCLFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(2-phenylimidazol-1-yl)ethanone
• 别名: 4-phenyl-1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.997463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6255591
• LogD (pH = 7.4): 2.1692324
• Log P: 2.1879163
• 摩尔折射率: 114.9378 cm^3
• 极化性: 40.994152 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.9
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4