5-[2-(morpholine-4-carbonyl)piperazine-1-carbonyl]quinoxaline

• ChemBase ID: 390538
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(C(=O)c2c3nccnc3ccc2)C(C(=O)N2CCOCC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cccc2c1nccn2)N1CCOCC1
• InChI: InChI=1S/C18H21N5O3/c24-17(13-2-1-3-14-16(13)21-5-4-20-14)23-7-6-19-12-15(23)18(25)22-8-10-26-11-9-22/h1-5,15,19H,6-12H2
• InChIKey: JJYVXYZQEVMHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(morpholine-4-carbonyl)piperazine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[2-(morpholine-4-carbonyl)piperazine-1-carbonyl]quinoxaline
• Synonyms: 5-{[2-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.796106
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.39853
• LogD (pH = 7.4): -0.9932491
• Log P: -0.8270089
• Molar Refractivity: 93.5976 cm^3
• Polarizability: 37.44875 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.16
• LOG S: -1.26
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 2