4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 409685
• Molecular Formular: C18H22N8O2
• Molecular Mass: 382.41968
• Monoisotopic Mass: 382.18657198
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2CCC(Cc3nc(no3)C)CC2)cc1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C(=O)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C18H22N8O2/c1-12-19-17(28-22-12)11-14-7-9-25(10-8-14)18(27)20-15-3-5-16(6-4-15)26-13(2)21-23-24-26/h3-6,14H,7-11H2,1-2H3,(H,20,27)
• InChIKey: KYZPJJXOJXRMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• Synonyms: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388726
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6571207
• LogD (pH = 7.4): 1.6571214
• Log P: 1.6571214
• Molar Refractivity: 106.8192 cm^3
• Polarizability: 38.368233 Å^3
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.41
• LOG S: -2.34
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 4