1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 616920
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2noc(c2)C)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C15H18N4O4/c1-10-8-16-19(9-10)15(14(21)22)3-5-18(6-4-15)13(20)12-7-11(2)23-17-12/h7-9H,3-6H2,1-2H3,(H,21,22)
• InChIKey: WRRKQINHUHVTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-methylisoxazol-3-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6789775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.15083
• LogD (pH = 7.4): -2.6393752
• Log P: 0.5638979
• 摩尔折射率: 92.7395 cm^3
• 极化性: 30.0782 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.29
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3