N-[(3,4-difluorophenyl)methyl]-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 645990
• Molecular Formular: C20H26F2N4O
• Molecular Mass: 376.4434464
• Monoisotopic Mass: 376.20746791
• SMILES: c1(cn(nc1)C)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H26F2N4O/c1-25-12-17(11-24-25)14-26-8-2-3-15(13-26)5-7-20(27)23-10-16-4-6-18(21)19(22)9-16/h4,6,9,11-12,15H,2-3,5,7-8,10,13-14H2,1H3,(H,23,27)
• InChIKey: LHHXLJGIJYQBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.162935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21504995
• LogD (pH = 7.4): 1.5526015
• Log P: 2.5533476
• Molar Refractivity: 112.7494 cm^3
• Polarizability: 38.261185 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -4.32
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7