1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 518116
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)Cc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)Cc1c(C)noc1C
• InChI: InChI=1S/C16H20N4O4/c1-11-13(12(2)24-18-11)10-14(21)19-8-4-16(5-9-19,15(22)23)20-7-3-6-17-20/h3,6-7H,4-5,8-10H2,1-2H3,(H,22,23)
• InChIKey: KEECDKGBJHEZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.67779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9463795
• LogD (pH = 7.4): -3.4301758
• Log P: -0.24482076
• 摩尔折射率: 96.7132 cm^3
• 极化性: 32.08995 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: 0.37
• LOG S: -1.94
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4