4-[(2-methylpyridin-3-yl)oxy]-1-(1,2-oxazole-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 602301
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(nccc3)C)CC2)nocc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1nocc1)Oc1cccnc1C
• InChI: InChI=1S/C16H17N3O5/c1-11-13(3-2-7-17-11)24-16(15(21)22)5-8-19(9-6-16)14(20)12-4-10-23-18-12/h2-4,7,10H,5-6,8-9H2,1H3,(H,21,22)
• InChIKey: NZBWJNJYIMOLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-(1,2-oxazole-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-1-(1,2-oxazole-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 1-(isoxazol-3-ylcarbonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4668953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4869485
• LogD (pH = 7.4): -2.8126996
• Log P: -1.3431565
• 摩尔折射率: 82.543 cm^3
• 极化性: 31.28406 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: -0.65
• LOG S: -2.37
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 4