4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 532269
• 分子式: C18H31N3O3S
• 平均质量: 369.52204
• 单一同位素质量: 369.20861287
• SMILES: S(=O)(=O)(N1CCN(CC1)Cc1ccc(CCC(O)(C)C)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H31N3O3S/c1-18(2,22)10-9-16-5-7-17(8-6-16)15-20-11-13-21(14-12-20)25(23,24)19(3)4/h5-8,22H,9-15H2,1-4H3
• InChIKey: GFZXKVYYCSONFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[4-(3-hydroxy-3-methylbutyl)benzyl]-N,N-dimethyl-1-piperazinesulfonamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2996067
• LogD (pH = 7.4): 1.1068884
• Log P: 1.1380248
• 摩尔折射率: 102.32 cm^3
• 极化性: 40.60097 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.5
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5