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

• ChemBase ID: 782402
• Molecular Formular: C25H27FN4O2
• Molecular Mass: 434.5058832
• Monoisotopic Mass: 434.21180434
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C25H27FN4O2/c26-22-10-3-1-8-20(22)17-27-24(31)13-12-19-7-5-15-29(18-19)25(32)21-9-2-4-11-23(21)30-16-6-14-28-30/h1-4,6,8-11,14,16,19H,5,7,12-13,15,17-18H2,(H,27,31)
• InChIKey: AIRITFNVRYJIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.809456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4251432
• LogD (pH = 7.4): 3.425199
• Log P: 3.4251997
• Molar Refractivity: 122.3204 cm^3
• Polarizability: 46.54116 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: -6.06
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7