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

• ChemBase ID: 747344
• Molecular Formular: C13H23N7O2
• Molecular Mass: 309.36742
• Monoisotopic Mass: 309.19132301
• SMILES: n1n[nH]c(n1)CCCNC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCCc1nnn[nH]1
• InChI: InChI=1S/C13H23N7O2/c1-9(2)20-7-6-15-13(22)10(20)8-12(21)14-5-3-4-11-16-18-19-17-11/h9-10H,3-8H2,1-2H3,(H,14,21)(H,15,22)(H,16,17,18,19)
• InChIKey: DOLFMUAKCCRROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 30.79883 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 4.443347
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.3388734
• LogD (pH = 7.4): -3.084073
• Log P: -3.2934945
• Molar Refractivity: 82.8928 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 3
• Log P: -0.92
• LOG S: -1.98