4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid

• ChemBase编号: 496587
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(c(C(=O)O)cncn1)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)c1ncncc1C(=O)O
• InChI: InChI=1S/C14H17N5O3/c1-9-17-12(18-22-9)6-10-2-4-19(5-3-10)13-11(14(20)21)7-15-8-16-13/h7-8,10H,2-6H2,1H3,(H,20,21)
• InChIKey: MGZGMZHPSWPSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• 别名: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): -0.10226651
• LogD (pH = 7.4): -1.6305029
• Log P: 0.2091561
• 摩尔折射率: 80.7731 cm^3
• 极化性: 28.852186 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.468942
• 质子受体: 7
• 质子供体: 1

Provided by Chembridge

• Log P: 0.45
• LOG S: -3.78
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1