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

• ChemBase ID: 759612
• Molecular Formular: C18H19N7O3
• Molecular Mass: 381.38856
• Monoisotopic Mass: 381.1549375
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(n4nnnc4)ccc3)CCC2)noc(c1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1noc(c1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H19N7O3/c1-12-8-16(21-28-12)18(27)24-7-3-4-13(10-24)17(26)20-14-5-2-6-15(9-14)25-11-19-22-23-25/h2,5-6,8-9,11,13H,3-4,7,10H2,1H3,(H,20,26)
• InChIKey: GZUWWZIOOMDORK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.727411
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.92193955
• LogD (pH = 7.4): 0.92193943
• Log P: 0.9219396
• Molar Refractivity: 104.5896 cm^3
• Polarizability: 37.45337 Å^3
• Polar Surface Area: 119.04 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: -0.97
• LOG S: -2.46
• Polar Surface Area: 119.04 Å^2
• Rotatable Bonds: 4