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

• ChemBase编号: 455836
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(C(=O)N2CCC(n3ncc(c3)C)(C(=O)O)CC2)c(ocn1)C(C)C
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1ncoc1C(C)C)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-11(2)14-13(18-10-25-14)15(22)20-6-4-17(5-7-20,16(23)24)21-9-12(3)8-19-21/h8-11H,4-7H2,1-3H3,(H,23,24)
• InChIKey: YWHVOWNNMNQBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-isopropyl-1,3-oxazole-4-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-isopropyl-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: 3.6852736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67940426
• LogD (pH = 7.4): -2.1718946
• Log P: 1.0302562
• 摩尔折射率: 101.0025 cm^3
• 极化性: 33.72036 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: 0.29
• LOG S: -3.28
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4