N-(2-fluorophenyl)-3-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 572871
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: n1(nccc1)c1cc(CN2CC(CCC(=O)Nc3c(F)cccc3)CCC2)ccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H27FN4O/c25-22-9-1-2-10-23(22)27-24(30)12-11-19-7-4-14-28(17-19)18-20-6-3-8-21(16-20)29-15-5-13-26-29/h1-3,5-6,8-10,13,15-16,19H,4,7,11-12,14,17-18H2,(H,27,30)
• InChIKey: LYUZXKUTGHZMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-(1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-fluorophenyl)-3-{1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.97491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1445614
• LogD (pH = 7.4): 2.7223508
• Log P: 4.3616996
• Molar Refractivity: 118.9371 cm^3
• Polarizability: 45.215343 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: 4.01
• LOG S: -5.87
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7