1-methanesulfonyl-3-[2-(3-methoxyphenyl)ethyl]piperidine

• ChemBase编号: 816928
• 分子式: C15H23NO3S
• 平均质量: 297.41302
• 单一同位素质量: 297.1398646
• SMILES: S(=O)(=O)(N1CC(CCc2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H23NO3S/c1-19-15-7-3-5-13(11-15)8-9-14-6-4-10-16(12-14)20(2,17)18/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3
• InChIKey: ASBYPWAWMULIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-3-[2-(3-methoxyphenyl)ethyl]piperidine
• IUPAC传统名: 1-methanesulfonyl-3-[2-(3-methoxyphenyl)ethyl]piperidine
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1-(methylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9927117
• LogD (pH = 7.4): 1.9927117
• Log P: 1.9927117
• 摩尔折射率: 80.2341 cm^3
• 极化性: 32.086853 Å^3
• 极化表面积: 46.61 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: 2.97
• LOG S: -3.01
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3