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

• ChemBase编号: 826027
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(C(=O)N2CCC(n3nccc3)(C(=O)O)CC2)c(ocn1)C(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ncoc1C(C)C)n1cccn1
• InChI: InChI=1S/C16H20N4O4/c1-11(2)13-12(17-10-24-13)14(21)19-8-4-16(5-9-19,15(22)23)20-7-3-6-18-20/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,22,23)
• InChIKey: AVOHDOVFGRAWMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -2.7222338
• Log P: 0.49366617
• 摩尔折射率: 95.9613 cm^3
• 极化性: 31.969114 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
• Acid pKa: 3.5873084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2912742

Provided by Chembridge

• Log P: -0.17
• LOG S: -2.79
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1