1-[3-(dimethylsulfamoyl)propyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 657564
• 分子式: C14H26N2O4S
• 平均质量: 318.43224
• 单一同位素质量: 318.16132832
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)CCCS(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C14H26N2O4S/c1-4-7-14(13(17)18)8-5-9-16(12-14)10-6-11-21(19,20)15(2)3/h4H,1,5-12H2,2-3H3,(H,17,18)
• InChIKey: CRSMXKXVJFRBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylsulfamoyl)propyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(dimethylsulfamoyl)propyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-{3-[(dimethylamino)sulfonyl]propyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0919826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2187757
• LogD (pH = 7.4): -2.2211754
• Log P: -2.2179196
• 摩尔折射率: 82.8436 cm^3
• 极化性: 32.939377 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -5.09
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7