N-(2-fluorophenyl)-3-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 855993
• Molecular Formular: C25H29FN4O
• Molecular Mass: 420.5223632
• Monoisotopic Mass: 420.23253979
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C25H29FN4O/c1-19-9-11-24(30-15-5-13-27-30)21(16-19)18-29-14-4-6-20(17-29)10-12-25(31)28-23-8-3-2-7-22(23)26/h2-3,5,7-9,11,13,15-16,20H,4,6,10,12,14,17-18H2,1H3,(H,28,31)
• InChIKey: GIWWCXWVFXQSMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-(1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-fluorophenyl)-3-{1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.975155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.583092
• LogD (pH = 7.4): 3.0680497
• Log P: 4.8751206
• Molar Refractivity: 123.9783 cm^3
• Polarizability: 46.979607 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: 4.51
• LOG S: -5.99
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7