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

• ChemBase编号: 503969
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2noc(c2)CC)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C15H18N4O4/c1-2-11-10-12(17-23-11)13(20)18-8-4-15(5-9-18,14(21)22)19-7-3-6-16-19/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,21,22)
• InChIKey: MQRPNDMDGUKGJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5686502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2527418
• LogD (pH = 7.4): -2.67111
• Log P: 0.54650307
• 摩尔折射率: 92.2223 cm^3
• 极化性: 30.150154 Å^3
• 极化表面积: 101.46 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: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.35
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4