2-(4-methanesulfonylphenyl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 621574
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2CC(c3ccccc3)(CCC2)C)cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H25NO3S/c1-21(18-7-4-3-5-8-18)13-6-14-22(16-21)20(23)15-17-9-11-19(12-10-17)26(2,24)25/h3-5,7-12H,6,13-16H2,1-2H3
• InChIKey: LOZBDBFLDQDMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylphenyl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-methanesulfonylphenyl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethanone
• 别名: 3-methyl-1-{[4-(methylsulfonyl)phenyl]acetyl}-3-phenylpiperidine

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8188558
• LogD (pH = 7.4): 2.818856
• Log P: 2.818856
• 摩尔折射率: 104.0915 cm^3
• 极化性: 41.10545 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: 2.82
• LOG S: -4.68
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4