N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoxaline-5-carboxamide

• ChemBase ID: 333741
• Molecular Formular: C26H32FN5O
• Molecular Mass: 449.5635832
• Monoisotopic Mass: 449.25908889
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)c2nccnc2ccc1
• Canonical SMILES: CN(CCN(C(=O)c1cccc2c1nccn2)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H32FN5O/c1-30(2)15-16-32(26(33)22-9-5-11-24-25(22)29-13-12-28-24)18-20-7-6-14-31(17-20)19-21-8-3-4-10-23(21)27/h3-5,8-13,20H,6-7,14-19H2,1-2H3
• InChIKey: ZKLBUPZMENRKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoxaline-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoxaline-5-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-5-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.3116322
• LogD (pH = 7.4): 1.2081383
• Log P: 3.011854
• Molar Refractivity: 129.3406 cm^3
• Polarizability: 50.721226 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.33
• LOG S: -2.12
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7