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

• ChemBase编号: 551588
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2ncoc2CC)CC1
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C16H20N4O4/c1-3-12-13(17-10-24-12)14(21)19-6-4-16(5-7-19,15(22)23)20-9-11(2)8-18-20/h8-10H,3-7H2,1-2H3,(H,22,23)
• InChIKey: ZWLUKFLMBAKMQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.738879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9916375
• LogD (pH = 7.4): -2.5147903
• Log P: 0.67450416
• 摩尔折射率: 96.5309 cm^3
• 极化性: 31.896778 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: -0.06
• LOG S: -2.88
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4