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

• ChemBase编号: 758873
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(nccc3)C)CC2)ncoc1C
• Canonical SMILES: Cc1ncccc1OC1(CCN(CC1)C(=O)c1ncoc1C)C(=O)O
• InChI: InChI=1S/C17H19N3O5/c1-11-13(4-3-7-18-11)25-17(16(22)23)5-8-20(9-6-17)15(21)14-12(2)24-10-19-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,22,23)
• InChIKey: PZMBCIWJSVKBFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5467098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6885136
• LogD (pH = 7.4): -3.0219553
• Log P: -1.5448089
• 摩尔折射率: 86.9601 cm^3
• 极化性: 33.03113 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: -0.15
• LOG S: -2.9
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 4