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

• ChemBase ID: 547444
• Molecular Formular: C25H29FN4O
• Molecular Mass: 420.5223632
• Monoisotopic Mass: 420.23253979
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O/c1-18-3-2-4-23(15-18)28-24(31)10-5-19-11-13-30(14-12-19)17-21-16-27-29-25(21)20-6-8-22(26)9-7-20/h2-4,6-9,15-16,19H,5,10-14,17H2,1H3,(H,27,29)(H,28,31)
• InChIKey: VLMAAQTXBQYKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.036442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8335655
• LogD (pH = 7.4): 3.4134567
• Log P: 5.0486083
• Molar Refractivity: 124.1452 cm^3
• Polarizability: 47.664425 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.74
• LOG S: -5.64
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7