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

• ChemBase编号: 601304
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C18H22N2O2/c1-14-11-16(22-19-14)12-17(21)20-10-6-9-18(2,13-20)15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3
• InChIKey: YJTNCWMPZZUHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethanone
• 别名: 3-methyl-1-[(3-methylisoxazol-5-yl)acetyl]-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3944592
• LogD (pH = 7.4): 2.394464
• Log P: 2.394464
• 摩尔折射率: 85.9989 cm^3
• 极化性: 32.87308 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.86
• LOG S: -4.31
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3