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

• ChemBase ID: 638439
• Molecular Formular: C25H29FN4O2
• Molecular Mass: 436.5217632
• Monoisotopic Mass: 436.22745441
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C25H29FN4O2/c1-32-21-11-9-19(10-12-21)25-20(15-27-29-25)17-30-14-4-5-18(16-30)8-13-24(31)28-23-7-3-2-6-22(23)26/h2-3,6-7,9-12,15,18H,4-5,8,13-14,16-17H2,1H3,(H,27,29)(H,28,31)
• InChIKey: FDNPSDRURSERLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.973557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3120878
• LogD (pH = 7.4): 2.9523284
• Log P: 4.455469
• Molar Refractivity: 125.4902 cm^3
• Polarizability: 48.407948 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.88
• LOG S: -5.12
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7