1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 313303
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N1CCC(CC1)(C(=O)C)c1ccccc1)Cc1onc(c1)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C19H22N2O3/c1-14-12-17(24-20-14)13-18(23)21-10-8-19(9-11-21,15(2)22)16-6-4-3-5-7-16/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: AYSQVWFPYWOKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 1-{1-[(3-methyl-5-isoxazolyl)acetyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7598699
• LogD (pH = 7.4): 1.7598747
• Log P: 1.7598747
• 摩尔折射率: 91.4212 cm^3
• 极化性: 34.796005 Å^3
• 极化表面积: 63.41 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: 0
• Log P: 1.68
• LOG S: -3.02
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4