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

• ChemBase编号: 498070
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S(=O)(=O)(N1CCC(Oc2c(nc(cc2)C)C)(C(=O)O)CC1)C1CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)C1CC1)Oc1ccc(nc1C)C
• InChI: InChI=1S/C16H22N2O5S/c1-11-3-6-14(12(2)17-11)23-16(15(19)20)7-9-18(10-8-16)24(21,22)13-4-5-13/h3,6,13H,4-5,7-10H2,1-2H3,(H,19,20)
• InChIKey: PYRLKPRGUSGPLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2855003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0628989
• LogD (pH = 7.4): -3.0256886
• Log P: -2.00954
• 摩尔折射率: 86.4538 cm^3
• 极化性: 34.68966 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: 1.71
• LOG S: -2.85
• 极化表面积: 96.8 Å^2
• 可自由旋转的化学键: 4