1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 339654
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(CN2C(=O)CCC(C2)(c2ccccc2)C)c(onc1C)C
• Canonical SMILES: O=C1CCC(CN1Cc1c(C)noc1C)(C)c1ccccc1
• InChI: InChI=1S/C18H22N2O2/c1-13-16(14(2)22-19-13)11-20-12-18(3,10-9-17(20)21)15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3
• InChIKey: DZQPPROFNXSDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3853204
• LogD (pH = 7.4): 2.3853626
• Log P: 2.385363
• 摩尔折射率: 86.5161 cm^3
• 极化性: 32.79445 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: 2.75
• LOG S: -4.36
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3