N-[1-(2-phenylethyl)piperidin-3-yl]quinoxalin-2-amine

• ChemBase ID: 542793
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: n1c(NC2CN(CCc3ccccc3)CCC2)cnc2c1cccc2
• Canonical SMILES: c1ccc(cc1)CCN1CCCC(C1)Nc1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H24N4/c1-2-7-17(8-3-1)12-14-25-13-6-9-18(16-25)23-21-15-22-19-10-4-5-11-20(19)24-21/h1-5,7-8,10-11,15,18H,6,9,12-14,16H2,(H,23,24)
• InChIKey: ZAZQRFOSGIPHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]quinoxalin-2-amine
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]quinoxalin-2-amine
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-2-quinoxalinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.19132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6789395
• LogD (pH = 7.4): 2.2870371
• Log P: 3.8636575
• Molar Refractivity: 102.5556 cm^3
• Polarizability: 40.48167 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -3.78
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5