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

• ChemBase ID: 496587
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• Synonyms: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.10226651
• LogD (pH = 7.4): -1.6305029
• Log P: 0.2091561
• Molar Refractivity: 80.7731 cm^3
• Polarizability: 28.852186 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.468942
• H Acceptors: 7
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.45
• LOG S: -3.78
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 1