1-[3-(dimethylsulfamoyl)propyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 674419
• 分子式: C14H28N2O5S
• 平均质量: 336.44752
• 单一同位素质量: 336.17189301
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CCCS(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C14H28N2O5S/c1-15(2)22(19,20)11-5-9-16-8-4-6-14(12-16,13(17)18)7-10-21-3/h4-12H2,1-3H3,(H,17,18)
• InChIKey: ICODVUZUTZUXRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.051144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1526353
• LogD (pH = 7.4): -3.1571617
• Log P: -3.1519215
• 摩尔折射率: 84.8784 cm^3
• 极化性: 33.918926 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -4.29
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 8