(benzylsulfamoyl)[2-(4-methylpiperazin-1-yl)butyl]amine

• ChemBase编号: 732522
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: S(=O)(=O)(NCC(N1CCN(CC1)C)CC)NCc1ccccc1
• Canonical SMILES: CCC(N1CCN(CC1)C)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H28N4O2S/c1-3-16(20-11-9-19(2)10-12-20)14-18-23(21,22)17-13-15-7-5-4-6-8-15/h4-8,16-18H,3,9-14H2,1-2H3
• InChIKey: TWNSNKAQHXBWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(4-methylpiperazin-1-yl)butyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-(4-methylpiperazin-1-yl)butyl]amine
• 别名: N-benzyl-N'-[2-(4-methylpiperazin-1-yl)butyl]sulfamide

理论计算性质

JChem

• Log P: 0.98538285
• 摩尔折射率: 94.2596 cm^3
• 极化性: 37.900284 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.380785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5280269
• LogD (pH = 7.4): 0.24044083

Provided by Chembridge

• Log P: 1.01
• LOG S: -1.54
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2