N-(1-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

• ChemBase ID: 375260
• Molecular Formular: C24H26F2N4O
• Molecular Mass: 424.4862464
• Monoisotopic Mass: 424.20746791
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)F)F)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)F)F)CCc1ccccc1
• InChI: InChI=1S/C24H26F2N4O/c25-21-8-6-19(16-22(21)26)17-29-14-11-20(12-15-29)30-23(10-13-27-30)28-24(31)9-7-18-4-2-1-3-5-18/h1-6,8,10,13,16,20H,7,9,11-12,14-15,17H2,(H,28,31)
• InChIKey: CWBIFECPZGCNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide
• IUPAC Traditional name: N-(2-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• Synonyms: N-{1-[1-(3,4-difluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1239228
• LogD (pH = 7.4): 3.7296152
• Log P: 4.043699
• Molar Refractivity: 128.8971 cm^3
• Polarizability: 44.132854 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: 3.84
• LOG S: -6.67
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7