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

• ChemBase ID: 650688
• Molecular Formular: C26H31FN4O
• Molecular Mass: 434.5489432
• Monoisotopic Mass: 434.24818985
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(CCC(=O)Nc3c(F)cccc3)CCC2)ccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H31FN4O/c1-19-15-20(2)31(29-19)23-9-5-7-22(16-23)18-30-14-6-8-21(17-30)12-13-26(32)28-25-11-4-3-10-24(25)27/h3-5,7,9-11,15-16,21H,6,8,12-14,17-18H2,1-2H3,(H,28,32)
• InChIKey: RMTLLXIHIDOLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9749155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4721473
• LogD (pH = 7.4): 3.0484185
• Log P: 4.692631
• Molar Refractivity: 128.6783 cm^3
• Polarizability: 48.741245 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: 4.55
• LOG S: -6.83
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7