1-(2-methanesulfonylethyl)-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 858848
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: S(=O)(=O)(CCN1C(=O)CCC(C1)(c1ccccc1)C)C
• Canonical SMILES: O=C1CCC(CN1CCS(=O)(=O)C)(C)c1ccccc1
• InChI: InChI=1S/C15H21NO3S/c1-15(13-6-4-3-5-7-13)9-8-14(17)16(12-15)10-11-20(2,18)19/h3-7H,8-12H2,1-2H3
• InChIKey: HRDDKUZGBPFLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-(2-methanesulfonylethyl)-5-methyl-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[2-(methylsulfonyl)ethyl]-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64510554
• LogD (pH = 7.4): 0.6451056
• Log P: 0.6451056
• 摩尔折射率: 78.7877 cm^3
• 极化性: 31.56067 Å^3
• 极化表面积: 54.45 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: 0
• Log P: 1.43
• LOG S: -2.23
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4