2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase ID: 385209
• Molecular Formular: C13H23N7O2
• Molecular Mass: 309.36742
• Monoisotopic Mass: 309.19132301
• SMILES: n1nc([nH]n1)CNC(=O)CC1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1nnn[nH]1)C
• InChI: InChI=1S/C13H23N7O2/c1-9(2)3-5-20-6-4-14-13(22)10(20)7-12(21)15-8-11-16-18-19-17-11/h9-10H,3-8H2,1-2H3,(H,14,22)(H,15,21)(H,16,17,18,19)
• InChIKey: GUQYOHKCORAUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.987582
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0803843
• LogD (pH = 7.4): -2.8620365
• Log P: -3.059256
• Molar Refractivity: 82.6932 cm^3
• Polarizability: 30.797977 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.36
• LOG S: -1.6
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 7