2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase ID: 762287
• Molecular Formular: C15H26N6O3
• Molecular Mass: 338.40534
• Monoisotopic Mass: 338.20663872
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CC1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H26N6O3/c1-10(2)4-7-21-8-6-17-14(23)11(21)9-13(22)16-5-3-12-18-15(24)20-19-12/h10-11H,3-9H2,1-2H3,(H,16,22)(H,17,23)(H2,18,19,20,24)
• InChIKey: MOKUJAZPKLUBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
• Synonyms: 2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.588305
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.704637
• LogD (pH = 7.4): -1.1111875
• Log P: -0.9602167
• Molar Refractivity: 87.7989 cm^3
• Polarizability: 34.005325 Å^3
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.83
• LOG S: -1.42
• Polar Surface Area: 122.98 Å^2
• Rotatable Bonds: 8