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

• ChemBase ID: 640456
• Molecular Formular: C17H20N8O2
• Molecular Mass: 368.3931
• Monoisotopic Mass: 368.17092192
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(Cc3nc(no3)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1onc(n1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H20N8O2/c1-12-19-16(27-21-12)10-24-7-3-4-13(9-24)17(26)20-14-5-2-6-15(8-14)25-11-18-22-23-25/h2,5-6,8,11,13H,3-4,7,9-10H2,1H3,(H,20,26)
• InChIKey: BSCYREWDFVTNER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728069
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.512655
• LogD (pH = 7.4): 0.8973738
• Log P: 1.063368
• Molar Refractivity: 102.6083 cm^3
• Polarizability: 37.06518 Å^3
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.14
• LOG S: -3.08
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 5