3-methanesulfonyl-1-(3-methyl-3-phenylpiperidin-1-yl)propan-1-one

• ChemBase编号: 612492
• 分子式: C16H23NO3S
• 平均质量: 309.42372
• 单一同位素质量: 309.1398646
• SMILES: S(=O)(=O)(CCC(=O)N1CC(c2ccccc2)(CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H23NO3S/c1-16(14-7-4-3-5-8-14)10-6-11-17(13-16)15(18)9-12-21(2,19)20/h3-5,7-8H,6,9-13H2,1-2H3
• InChIKey: SRAMLJHNJFIRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonyl-1-(3-methyl-3-phenylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-methanesulfonyl-1-(3-methyl-3-phenylpiperidin-1-yl)propan-1-one
• 别名: 3-methyl-1-[3-(methylsulfonyl)propanoyl]-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93376666
• LogD (pH = 7.4): 0.93376684
• Log P: 0.93376684
• 摩尔折射率: 83.9563 cm^3
• 极化性: 33.399136 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: 1.96
• LOG S: -2.75
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4