N-[1-(2-phenylethyl)piperidin-3-yl]quinoxaline-6-carboxamide

• ChemBase ID: 408113
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C(=O)(c1cc2nccnc2cc1)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c27-22(18-8-9-20-21(15-18)24-12-11-23-20)25-19-7-4-13-26(16-19)14-10-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,15,19H,4,7,10,13-14,16H2,(H,25,27)
• InChIKey: NHSBTLYDWMJKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]quinoxaline-6-carboxamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]quinoxaline-6-carboxamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.883669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17913543
• LogD (pH = 7.4): 1.9522191
• Log P: 2.870738
• Molar Refractivity: 106.0234 cm^3
• Polarizability: 42.13038 Å^3
• Polar Surface Area: 58.12 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: 3.64
• LOG S: -4.4
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5