4-{[4-(3,4-dimethylphenoxy)phenyl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 385844
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(N1CCN(CC1)Cc1ccc(Oc2cc(c(cc2)C)C)cc1)N
• Canonical SMILES: Cc1ccc(cc1C)Oc1ccc(cc1)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C19H25N3O3S/c1-15-3-6-19(13-16(15)2)25-18-7-4-17(5-8-18)14-21-9-11-22(12-10-21)26(20,23)24/h3-8,13H,9-12,14H2,1-2H3,(H2,20,23,24)
• InChIKey: XAYNNCJXRCIWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3,4-dimethylphenoxy)phenyl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{[4-(3,4-dimethylphenoxy)phenyl]methyl}piperazine-1-sulfonamide
• 别名: 4-[4-(3,4-dimethylphenoxy)benzyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9334861
• LogD (pH = 7.4): 2.5376632
• Log P: 2.554771
• 摩尔折射率: 103.6209 cm^3
• 极化性: 41.020687 Å^3
• 极化表面积: 75.87 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: 2.6
• LOG S: -3.15
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4