1-(diethylsulfamoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 375369
• 分子式: C13H26N2O5S
• 平均质量: 322.42094
• 单一同位素质量: 322.15624294
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CCC1)CCOC)N(CC)CC
• Canonical SMILES: COCCC1(CCCN(C1)S(=O)(=O)N(CC)CC)C(=O)O
• InChI: InChI=1S/C13H26N2O5S/c1-4-14(5-2)21(18,19)15-9-6-7-13(11-15,12(16)17)8-10-20-3/h4-11H2,1-3H3,(H,16,17)
• InChIKey: RGXBWRTYFMMPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylsulfamoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(diethylsulfamoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(diethylamino)sulfonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1745377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2897793
• LogD (pH = 7.4): -2.9975753
• Log P: 0.053065214
• 摩尔折射率: 79.9354 cm^3
• 极化性: 32.091812 Å^3
• 极化表面积: 87.15 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: 1
• Log P: -0.17
• LOG S: -2.32
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6