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

• ChemBase编号: 675421
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(C(=O)N2CCC(Oc3c(nc(cc3)C)C)(C(=O)O)CC2)ncoc1C
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)C(=O)c1ncoc1C)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-11-4-5-14(12(2)20-11)26-18(17(23)24)6-8-21(9-7-18)16(22)15-13(3)25-10-19-15/h4-5,10H,6-9H2,1-3H3,(H,23,24)
• InChIKey: KELPZHZPSYSKBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.650403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8653512
• LogD (pH = 7.4): -2.8551645
• Log P: -1.8117173
• 摩尔折射率: 91.5516 cm^3
• 极化性: 34.782993 Å^3
• 极化表面积: 105.76 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: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.4
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 4