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

• ChemBase编号: 865744
• 分子式: C19H22N2O5S
• 平均质量: 390.45338
• 单一同位素质量: 390.12494281
• SMILES: S(=O)(=O)(N1CCC(Oc2c(nc(cc2)C)C)(C(=O)O)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)S(=O)(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H22N2O5S/c1-14-8-9-17(15(2)20-14)26-19(18(22)23)10-12-21(13-11-19)27(24,25)16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,22,23)
• InChIKey: HFNYEZFCNDHUCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0829048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7445238
• LogD (pH = 7.4): -1.6976707
• Log P: -0.691858
• 摩尔折射率: 99.144 cm^3
• 极化性: 39.393826 Å^3
• 极化表面积: 96.8 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: 3.13
• LOG S: -4.33
• 极化表面积: 96.8 Å^2
• 可自由旋转的化学键: 4