N-(2-fluorophenyl)-3-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 849371
• Molecular Formular: C24H26F2N4O
• Molecular Mass: 424.4862464
• Monoisotopic Mass: 424.20746791
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C24H26F2N4O/c25-20-10-8-18(9-11-20)24-19(14-27-29-24)16-30-13-3-4-17(15-30)7-12-23(31)28-22-6-2-1-5-21(22)26/h1-2,5-6,8-11,14,17H,3-4,7,12-13,15-16H2,(H,27,29)(H,28,31)
• InChIKey: HLOQOBUYSNJOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-fluorophenyl)-3-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.973437
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.645491
• LogD (pH = 7.4): 3.3074849
• Log P: 4.7558427
• Molar Refractivity: 119.2434 cm^3
• Polarizability: 45.542957 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.04
• LOG S: -5.51
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7