6-[2-(3-methoxyphenyl)piperidine-1-carbonyl]quinoxaline

• ChemBase ID: 763403
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H21N3O2/c1-26-17-6-4-5-15(13-17)20-7-2-3-12-24(20)21(25)16-8-9-18-19(14-16)23-11-10-22-18/h4-6,8-11,13-14,20H,2-3,7,12H2,1H3
• InChIKey: VOVKGOSGHCHLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3-methoxyphenyl)piperidine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 6-[2-(3-methoxyphenyl)piperidine-1-carbonyl]quinoxaline
• Synonyms: 6-{[2-(3-methoxyphenyl)-1-piperidinyl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0739884
• LogD (pH = 7.4): 3.0740056
• Log P: 3.0740058
• Molar Refractivity: 99.2102 cm^3
• Polarizability: 39.48774 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -3.48
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3