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

• ChemBase ID: 576062
• Molecular Formular: C25H29FN4O
• Molecular Mass: 420.5223632
• Monoisotopic Mass: 420.23253979
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H29FN4O/c26-23-9-6-20(7-10-23)16-27-24(31)11-8-19-12-14-30(15-13-19)18-22-17-28-29-25(22)21-4-2-1-3-5-21/h1-7,9-10,17,19H,8,11-16,18H2,(H,27,31)(H,28,29)
• InChIKey: UCBIFOZETLLKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.96217716
• LogD (pH = 7.4): 2.464955
• Log P: 4.2420917
• Molar Refractivity: 122.1582 cm^3
• Polarizability: 47.752403 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.98
• LOG S: -4.74
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8