N,N-dimethyl-4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 793840
• 分子式: C15H27N3O2S2
• 平均质量: 345.52378
• 单一同位素质量: 345.15446912
• SMILES: S(=O)(=O)(N1CCN(Cc2sc(cc2)CC(C)C)CC1)N(C)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H27N3O2S2/c1-13(2)11-14-5-6-15(21-14)12-17-7-9-18(10-8-17)22(19,20)16(3)4/h5-6,13H,7-12H2,1-4H3
• InChIKey: HBPGBRDWWPSVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperazine-1-sulfonamide
• 别名: 4-[(5-isobutyl-2-thienyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2718728
• LogD (pH = 7.4): 2.1697679
• Log P: 2.2098916
• 摩尔折射率: 92.7109 cm^3
• 极化性: 36.803288 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.03
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4