N-[(3,4-difluorophenyl)methyl]-3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 729695
• Molecular Formular: C23H32F2N4O
• Molecular Mass: 418.5231864
• Monoisotopic Mass: 418.2544181
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C23H32F2N4O/c1-16(2)10-19-12-20(28-27-19)15-29-9-3-4-17(14-29)6-8-23(30)26-13-18-5-7-21(24)22(25)11-18/h5,7,11-12,16-17H,3-4,6,8-10,13-15H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: CLTCWPUAJLXGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.929438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9462167
• LogD (pH = 7.4): 3.5947285
• Log P: 3.964815
• Molar Refractivity: 115.8345 cm^3
• Polarizability: 43.764442 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 2
• Log P: 3.98
• LOG S: -5.25