4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 464714
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2ccc(cc2)CCC(O)(C)C)CC1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-18(2,23)10-9-15-5-7-16(8-6-15)17(22)20-11-13-21(14-12-20)26(24,25)19(3)4/h5-8,23H,9-14H2,1-4H3
• InChIKey: SZAWUSXBADTVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-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): 0.49461904
• LogD (pH = 7.4): 0.49462047
• Log P: 0.4946205
• 摩尔折射率: 102.6491 cm^3
• 极化性: 40.10089 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.38
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4