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

• ChemBase ID: 782511
• Molecular Formular: C18H18N8O2
• Molecular Mass: 378.38792
• Monoisotopic Mass: 378.15527186
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(C(=O)c3nccnc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnccn1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H18N8O2/c27-17(22-14-1-3-15(4-2-14)26-12-21-23-24-26)13-5-9-25(10-6-13)18(28)16-11-19-7-8-20-16/h1-4,7-8,11-13H,5-6,9-10H2,(H,22,27)
• InChIKey: SUDCILZVJVAXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrazine-2-carbonyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(pyrazine-2-carbonyl)-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(pyrazin-2-ylcarbonyl)-N-[4-(1H-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945722
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.23341972
• LogD (pH = 7.4): -0.23341942
• Log P: -0.2334194
• Molar Refractivity: 103.8381 cm^3
• Polarizability: 37.874344 Å^3
• Polar Surface Area: 118.79 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: -0.9
• LOG S: -2.5
• Polar Surface Area: 118.79 Å^2
• Rotatable Bonds: 4