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

• ChemBase编号: 854427
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2noc(c2)CCC)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H22N4O4/c1-3-4-13-9-14(19-25-13)15(22)20-7-5-17(6-8-20,16(23)24)21-11-12(2)10-18-21/h9-11H,3-8H2,1-2H3,(H,23,24)
• InChIKey: ODXYBMNFEHHAED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6750827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1875907
• LogD (pH = 7.4): -1.6738178
• Log P: 1.5302556
• 摩尔折射率: 101.8645 cm^3
• 极化性: 33.723686 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.09
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5