3-(4-methanesulfonylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea

• ChemBase编号: 400641
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCCCN2CCN(CC2)C)cc1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-19-10-12-20(13-11-19)9-3-8-17-16(21)18-14-4-6-15(7-5-14)24(2,22)23/h4-7H,3,8-13H2,1-2H3,(H2,17,18,21)
• InChIKey: SJSJOHPHGSAGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methanesulfonylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• IUPAC传统名: 3-(4-methanesulfonylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• 别名: N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[4-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.717598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.999349
• LogD (pH = 7.4): -1.2450289
• Log P: -0.1328809
• 摩尔折射率: 97.4326 cm^3
• 极化性: 37.552624 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.92
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6