1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one

• ChemBase编号: 462971
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(CC(=O)N2CCC(c3ncc[nH]3)CC2)c(oc1c1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-14-17(23-20(26-14)16-5-3-2-4-6-16)13-18(25)24-11-7-15(8-12-24)19-21-9-10-22-19/h2-6,9-10,15H,7-8,11-13H2,1H3,(H,21,22)
• InChIKey: GLSOWWXLWHLNNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
• 别名: 4-(1H-imidazol-2-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3095117
• LogD (pH = 7.4): 2.0325267
• Log P: 2.0777738
• 摩尔折射率: 108.7616 cm^3
• 极化性: 38.12327 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.94
• LOG S: -3.41
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4