N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}quinoxalin-2-amine

• ChemBase ID: 316701
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1c(NC2CN(Cc3cc(OC)ccc3)CCC2)cnc2c1cccc2
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H24N4O/c1-26-18-8-4-6-16(12-18)14-25-11-5-7-17(15-25)23-21-13-22-19-9-2-3-10-20(19)24-21/h2-4,6,8-10,12-13,17H,5,7,11,14-15H2,1H3,(H,23,24)
• InChIKey: CUXLDQFPCQLEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}quinoxalin-2-amine
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}quinoxalin-2-amine
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-2-quinoxalinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.190544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.70469034
• LogD (pH = 7.4): 2.4768655
• Log P: 3.417325
• Molar Refractivity: 104.2638 cm^3
• Polarizability: 41.19058 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -3.41
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5