N-[(3,4-difluorophenyl)methyl]-3-[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 775949
• Molecular Formular: C22H27F2N3O2
• Molecular Mass: 403.4654864
• Monoisotopic Mass: 403.20713356
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H27F2N3O2/c1-2-17-7-9-20(26-17)22(29)27-11-3-4-15(14-27)6-10-21(28)25-13-16-5-8-18(23)19(24)12-16/h5,7-9,12,15,26H,2-4,6,10-11,13-14H2,1H3,(H,25,28)
• InChIKey: NUBQSFZRTLQNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-{1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.69787
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.204052
• LogD (pH = 7.4): 3.204052
• Log P: 3.2040522
• Molar Refractivity: 108.4851 cm^3
• Polarizability: 40.49944 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.25
• LOG S: -3.21
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7