N-[1-(2-phenylethyl)piperidin-3-yl]quinoxaline-5-carboxamide

• ChemBase ID: 539670
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)c2nccnc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c27-22(19-9-4-10-20-21(19)24-13-12-23-20)25-18-8-5-14-26(16-18)15-11-17-6-2-1-3-7-17/h1-4,6-7,9-10,12-13,18H,5,8,11,14-16H2,(H,25,27)
• InChIKey: UCHSJATYARTRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]quinoxaline-5-carboxamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]quinoxaline-5-carboxamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-5-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.643562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.074322864
• LogD (pH = 7.4): 1.8387337
• Log P: 2.870738
• Molar Refractivity: 106.0234 cm^3
• Polarizability: 42.134926 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: -4.31
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5