1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 852385
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCC(c3ncc[nH]3)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H19N7O/c25-16(23-9-5-14(6-10-23)17-18-7-8-19-17)11-13-1-3-15(4-2-13)24-12-20-21-22-24/h1-4,7-8,12,14H,5-6,9-11H2,(H,18,19)
• InChIKey: XECBHYYSPTYZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• Synonyms: 4-(1H-imidazol-2-yl)-1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20513101
• LogD (pH = 7.4): 0.517878
• Log P: 0.56312484
• Molar Refractivity: 95.1078 cm^3
• Polarizability: 35.44477 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -3.15
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4