2-(1-{[4-(methylsulfamoyl)phenyl]methyl}piperidin-2-yl)acetic acid

• ChemBase编号: 721115
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(c1ccc(CN2C(CC(=O)O)CCCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCCCC1CC(=O)O
• InChI: InChI=1S/C15H22N2O4S/c1-16-22(20,21)14-7-5-12(6-8-14)11-17-9-3-2-4-13(17)10-15(18)19/h5-8,13,16H,2-4,9-11H2,1H3,(H,18,19)
• InChIKey: QLUCMLJDVFHNGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.055432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3598652
• LogD (pH = 7.4): -1.3855152
• Log P: -1.3597531
• 摩尔折射率: 84.2515 cm^3
• 极化性: 33.51771 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -4.47
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5