4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(dimethylsulfamoyl)piperidine-4-carboxylic acid

• ChemBase编号: 481998
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: S(=O)(=O)(N1CCC(Oc2c(nc(cc2)C)C)(C(=O)O)CC1)N(C)C
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C15H23N3O5S/c1-11-5-6-13(12(2)16-11)23-15(14(19)20)7-9-18(10-8-15)24(21,22)17(3)4/h5-6H,7-10H2,1-4H3,(H,19,20)
• InChIKey: FWHOMYNLHBLNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(dimethylsulfamoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(dimethylsulfamoyl)piperidine-4-carboxylic acid
• 别名: 1-[(dimethylamino)sulfonyl]-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3401651
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8325677
• LogD (pH = 7.4): -3.7985573
• Log P: -2.7790456
• 摩尔折射率: 87.5631 cm^3
• 极化性: 35.10243 Å^3
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.79
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 3