N-(4-fluoro-2-methylphenyl)-3-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 500775
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C24H25FN4O2/c1-16-14-18(25)8-9-20(16)28-22(30)10-7-17-4-3-13-29(15-17)24(31)19-5-2-6-21-23(19)27-12-11-26-21/h2,5-6,8-9,11-12,14,17H,3-4,7,10,13,15H2,1H3,(H,28,30)
• InChIKey: PKBTTYHMLUOKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-[1-(5-quinoxalinylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.471727
• LogD (pH = 7.4): 3.4717305
• Log P: 3.4717305
• Molar Refractivity: 117.3381 cm^3
• Polarizability: 45.10462 Å^3
• Polar Surface Area: 75.19 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: 2.47
• LOG S: -6.21
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5