1-(dimethylsulfamoyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 421052
• 分子式: C15H22N2O6S
• 平均质量: 358.40998
• 单一同位素质量: 358.11985743
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1)N(C)C
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C15H22N2O6S/c1-16(2)24(20,21)17-10-8-15(9-11-17,14(18)19)23-13-7-5-4-6-12(13)22-3/h4-7H,8-11H2,1-3H3,(H,18,19)
• InChIKey: ALDARHHGXGJXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylsulfamoyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(dimethylsulfamoyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(dimethylamino)sulfonyl]-4-(2-methoxyphenoxy)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3563251
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0255
• LogD (pH = 7.4): -3.309548
• Log P: 0.104070745
• 摩尔折射率: 87.0002 cm^3
• 极化性: 34.994854 Å^3
• 极化表面积: 96.38 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: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.76
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 4