4-[(2,6-dimethylpyridin-3-yl)oxy]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 345817
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C1(Oc2c(nc(cc2)C)C)(C(=O)O)CCN(Cc2[nH]nc(c2)C)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)Cc1[nH]nc(c1)C)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-12-4-5-16(14(3)19-12)25-18(17(23)24)6-8-22(9-7-18)11-15-10-13(2)20-21-15/h4-5,10H,6-9,11H2,1-3H3,(H,20,21)(H,23,24)
• InChIKey: ZPYQBZUCBQJLQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9964685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5766819
• LogD (pH = 7.4): -2.2118235
• Log P: -2.1225657
• 摩尔折射率: 93.8918 cm^3
• 极化性: 36.023586 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.83
• LOG S: -5.34
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5