1-[ethyl(methyl)sulfamoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 673603
• 分子式: C14H26N2O4S
• 平均质量: 318.43224
• 单一同位素质量: 318.16132832
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CC=C(C)C)CCC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O)C
• InChI: InChI=1S/C14H26N2O4S/c1-5-15(4)21(19,20)16-10-6-8-14(11-16,13(17)18)9-7-12(2)3/h7H,5-6,8-11H2,1-4H3,(H,17,18)
• InChIKey: OGXWTTHVWJCVFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2950745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.031200169
• LogD (pH = 7.4): -1.7062106
• Log P: 1.2603863
• 摩尔折射率: 83.1075 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.38
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4