4-(4-methanesulfonylbenzoyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 393083
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H20N2O4S/c1-14-3-7-16(8-4-14)21-12-11-20(13-18(21)22)19(23)15-5-9-17(10-6-15)26(2,24)25/h3-10H,11-13H2,1-2H3
• InChIKey: XZCNVENRAPMMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonylbenzoyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(4-methanesulfonylbenzoyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[4-(methylsulfonyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294953
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2297945
• LogD (pH = 7.4): 1.2297945
• Log P: 1.2297945
• 摩尔折射率: 99.4834 cm^3
• 极化性: 38.355938 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.52
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3