1-(4-methanesulfonylbenzoyl)-3-(2-methylphenoxymethyl)piperidine

• ChemBase编号: 783244
• 分子式: C21H25NO4S
• 平均质量: 387.4925
• 单一同位素质量: 387.15042929
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(COc3c(C)cccc3)CCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)C)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C21H25NO4S/c1-16-6-3-4-8-20(16)26-15-17-7-5-13-22(14-17)21(23)18-9-11-19(12-10-18)27(2,24)25/h3-4,6,8-12,17H,5,7,13-15H2,1-2H3
• InChIKey: ZNDYSJNIYLHPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylbenzoyl)-3-(2-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(4-methanesulfonylbenzoyl)-3-(2-methylphenoxymethyl)piperidine
• 别名: 3-[(2-methylphenoxy)methyl]-1-[4-(methylsulfonyl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.669687
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7793367
• LogD (pH = 7.4): 2.779337
• Log P: 2.779337
• 摩尔折射率: 106.678 cm^3
• 极化性: 41.499264 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.87
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5