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

• ChemBase编号: 526704
• 分子式: C16H30N2O4S
• 平均质量: 346.4854
• 单一同位素质量: 346.19262845
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCC1(CCCN(C1)CCCS(=O)(=O)N(C)C)C(=O)O)C
• InChI: InChI=1S/C16H30N2O4S/c1-14(2)7-9-16(15(19)20)8-5-10-18(13-16)11-6-12-23(21,22)17(3)4/h7H,5-6,8-13H2,1-4H3,(H,19,20)
• InChIKey: KIUIXJFPBLCGDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.22

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.223714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5890172
• LogD (pH = 7.4): -1.5916231
• Log P: -1.5878413
• 摩尔折射率: 92.7991 cm^3
• 极化性: 36.60654 Å^3
• 极化表面积: 77.92 Å^2