1-[benzyl(methyl)sulfamoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 506357
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CC=C)CCC1)N(Cc1ccccc1)C
• Canonical SMILES: C=CCC1(CCCN(C1)S(=O)(=O)N(Cc1ccccc1)C)C(=O)O
• InChI: InChI=1S/C17H24N2O4S/c1-3-10-17(16(20)21)11-7-12-19(14-17)24(22,23)18(2)13-15-8-5-4-6-9-15/h3-6,8-9H,1,7,10-14H2,2H3,(H,20,21)
• InChIKey: NUTYHLVCEFUYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)sulfamoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[benzyl(methyl)sulfamoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-{[benzyl(methyl)amino]sulfonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.069523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5551582
• LogD (pH = 7.4): -1.1198148
• Log P: 1.9980552
• 摩尔折射率: 93.016 cm^3
• 极化性: 36.980236 Å^3
• 极化表面积: 77.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.77
• 极化表面积: 77.92 Å^2