5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]quinoxaline

• ChemBase ID: 862844
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: N1(C(=O)c2c3nccnc3ccc2)C(C(=O)N2CCCC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cccc2c1nccn2)N1CCCC1
• InChI: InChI=1S/C18H21N5O2/c24-17(13-4-3-5-14-16(13)21-7-6-20-14)23-11-8-19-12-15(23)18(25)22-9-1-2-10-22/h3-7,15,19H,1-2,8-12H2
• InChIKey: SXIREBPIWQMDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]quinoxaline
• Synonyms: 5-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.839048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.774233
• LogD (pH = 7.4): -0.36895147
• Log P: -0.20271099
• Molar Refractivity: 92.0641 cm^3
• Polarizability: 36.744785 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.66
• LOG S: -1.57
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2