6-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoxaline

• ChemBase ID: 678433
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: N1(C(=O)c2cc3nccnc3cc2)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C25H29N5O2/c1-32-22-7-5-20(6-8-22)28-13-15-29(16-14-28)21-3-2-12-30(18-21)25(31)19-4-9-23-24(17-19)27-11-10-26-23/h4-11,17,21H,2-3,12-16,18H2,1H3
• InChIKey: CCIFBRQFNZYBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoxaline
• IUPAC Traditional name: 6-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoxaline
• Synonyms: 6-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6729865
• LogD (pH = 7.4): 2.3092716
• Log P: 2.6618483
• Molar Refractivity: 124.5643 cm^3
• Polarizability: 48.790596 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.98
• LOG S: -3.62
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3