1-{[4-(methylsulfamoyl)phenyl]methyl}-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 750112
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(c1ccc(CN2CC(C(=O)O)(CCC2)CCC)cc1)NC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1ccc(cc1)S(=O)(=O)NC)C(=O)O
• InChI: InChI=1S/C17H26N2O4S/c1-3-9-17(16(20)21)10-4-11-19(13-17)12-14-5-7-15(8-6-14)24(22,23)18-2/h5-8,18H,3-4,9-13H2,1-2H3,(H,20,21)
• InChIKey: LTUWWTUCQGMIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(methylsulfamoyl)phenyl]methyl}-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-{[4-(methylsulfamoyl)phenyl]methyl}-3-propylpiperidine-3-carboxylic acid
• 别名: 1-{4-[(methylamino)sulfonyl]benzyl}-3-propyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1269143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3122758
• LogD (pH = 7.4): -0.32436538
• Log P: -0.3116159
• 摩尔折射率: 93.5862 cm^3
• 极化性: 37.186436 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -5.73
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6