5-[4-(3-methylphenoxy)piperidine-1-carbonyl]quinoxaline

• ChemBase ID: 863384
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(C(=O)N2CCC(Oc3cc(ccc3)C)CC2)c2nccnc2ccc1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C21H21N3O2/c1-15-4-2-5-17(14-15)26-16-8-12-24(13-9-16)21(25)18-6-3-7-19-20(18)23-11-10-22-19/h2-7,10-11,14,16H,8-9,12-13H2,1H3
• InChIKey: LNHYSABTRRYRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-methylphenoxy)piperidine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[4-(3-methylphenoxy)piperidine-1-carbonyl]quinoxaline
• Synonyms: 5-{[4-(3-methylphenoxy)-1-piperidinyl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7626996
• LogD (pH = 7.4): 2.7627034
• Log P: 2.7627034
• Molar Refractivity: 99.3476 cm^3
• Polarizability: 39.418842 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: 1.4
• LOG S: -2.93
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3