1-ethyl-6-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 669737
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1(c(nnn1)CNC(=O)C1CN(C(=O)CC1)CC)c1ccccc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H20N6O2/c1-2-21-11-12(8-9-15(21)23)16(24)17-10-14-18-19-20-22(14)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,17,24)
• InChIKey: VJWYOYZLKNJUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-6-oxo-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-ethyl-6-oxo-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.176157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07589259
• LogD (pH = 7.4): 0.075892076
• Log P: 0.07589272
• Molar Refractivity: 90.1835 cm^3
• Polarizability: 33.946514 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -1.95
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5