4-(1-methanesulfonylpyrrolidine-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 736051
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1C(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O4S/c1-13-5-7-14(8-6-13)19-11-10-18(12-16(19)21)17(22)15-4-3-9-20(15)25(2,23)24/h5-8,15H,3-4,9-12H2,1-2H3
• InChIKey: HWDLYLVQGGWWMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3038025
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23350309
• LogD (pH = 7.4): -0.23350309
• Log P: -0.23350309
• 摩尔折射率: 93.3968 cm^3
• 极化性: 36.831738 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.46
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2