1-methyl-4-{[4-(methylsulfamoyl)phenyl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 778024
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(c1ccc(CN2CC(N(CC2)C)C(=O)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C14H21N3O4S/c1-15-22(20,21)12-5-3-11(4-6-12)9-17-8-7-16(2)13(10-17)14(18)19/h3-6,13,15H,7-10H2,1-2H3,(H,18,19)
• InChIKey: KIFXQMZOLJXZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[4-(methylsulfamoyl)phenyl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{[4-(methylsulfamoyl)phenyl]methyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-{4-[(methylamino)sulfonyl]benzyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.27967888
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4477105
• LogD (pH = 7.4): -2.4690645
• Log P: -2.4480665
• 摩尔折射率: 83.5353 cm^3
• 极化性: 33.214684 Å^3
• 极化表面积: 89.95 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: 6
• 质子供体: 2
• Log P: -0.56
• LOG S: -3.18
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4