2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide

• ChemBase ID: 555672
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: c1(nnn[nH]1)c1c(NC(=O)CC2N(C(C)C)CCNC2=O)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nnn[nH]1)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C16H21N7O2/c1-10(2)23-8-7-17-16(25)13(23)9-14(24)18-12-6-4-3-5-11(12)15-19-21-22-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,17,25)(H,18,24)(H,19,20,21,22)
• InChIKey: PJLCMVLMSWVPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide
• IUPAC Traditional name: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide
• Synonyms: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(1H-tetrazol-5-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1445084
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.633526
• LogD (pH = 7.4): -1.3635867
• Log P: -1.5938518
• Molar Refractivity: 106.1588 cm^3
• Polarizability: 35.474064 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.14
• LOG S: -2.9
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 5