1-[ethyl(methyl)sulfamoyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 760522
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O)C
• InChI: InChI=1S/C15H23N3O5S/c1-4-17(3)24(21,22)18-9-7-15(8-10-18,14(19)20)23-13-6-5-12(2)16-11-13/h5-6,11H,4,7-10H2,1-3H3,(H,19,20)
• InChIKey: UNMNKQIQVLCXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[ethyl(methyl)sulfamoyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[ethyl(methyl)sulfamoyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-{[ethyl(methyl)amino]sulfonyl}-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.300988
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3654294
• LogD (pH = 7.4): -3.7260494
• Log P: -1.9827284
• 摩尔折射率: 87.7202 cm^3
• 极化性: 35.17409 Å^3
• 极化表面积: 100.04 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: 0.15
• LOG S: -2.85
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 4