1-[5-(4-methanesulfonylpiperazine-1-carbonyl)-2-methylphenyl]imidazolidin-2-one

• ChemBase编号: 839942
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)CC1)C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O4S/c1-12-3-4-13(11-14(12)20-6-5-17-16(20)22)15(21)18-7-9-19(10-8-18)25(2,23)24/h3-4,11H,5-10H2,1-2H3,(H,17,22)
• InChIKey: WIIKCSFUJWDGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-methanesulfonylpiperazine-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
• IUPAC传统名: 1-[5-(4-methanesulfonylpiperazine-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[4-(methylsulfonyl)-1-piperazinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82590574
• LogD (pH = 7.4): -0.8259056
• Log P: -0.8259056
• 摩尔折射率: 93.4766 cm^3
• 极化性: 35.949917 Å^3
• 极化表面积: 90.03 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: 1
• Log P: -1.34
• LOG S: -2.04
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 2