N-butyl-3-[(4-fluorophenyl)formamido]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 443083
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: C(=O)(N(Cc1cnccc1)CCCC)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CCCCN(C(=O)CCNC(=O)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C20H24FN3O2/c1-2-3-13-24(15-16-5-4-11-22-14-16)19(25)10-12-23-20(26)17-6-8-18(21)9-7-17/h4-9,11,14H,2-3,10,12-13,15H2,1H3,(H,23,26)
• InChIKey: AGUVGMDKLNHJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-[(4-fluorophenyl)formamido]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: N-butyl-3-[(4-fluorophenyl)formamido]-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: N-{3-[butyl(pyridin-3-ylmethyl)amino]-3-oxopropyl}-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.760625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3040946
• LogD (pH = 7.4): 2.3753598
• Log P: 2.3763695
• Molar Refractivity: 98.9784 cm^3
• Polarizability: 37.461727 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 9
• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -2.91