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

• ChemBase ID: 619787
• Molecular Formular: C25H27FN4O2
• Molecular Mass: 434.5058832
• Monoisotopic Mass: 434.21180434
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H27FN4O2/c26-23-10-2-1-7-21(23)17-27-24(31)12-11-19-6-4-14-29(18-19)25(32)20-8-3-9-22(16-20)30-15-5-13-28-30/h1-3,5,7-10,13,15-16,19H,4,6,11-12,14,17-18H2,(H,27,31)
• InChIKey: OQPNNYDEUCOBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.894377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4251423
• LogD (pH = 7.4): 3.425199
• Log P: 3.4251997
• Molar Refractivity: 122.3204 cm^3
• Polarizability: 46.53629 Å^3
• Polar Surface Area: 67.23 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: 3.25
• LOG S: -6.38
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7