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

• ChemBase ID: 525138
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: C(=O)(NC1CCN(Cc2ccc(F)cc2)CC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)NC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C22H23FN4O/c23-20-6-4-16(5-7-20)15-27-10-8-21(9-11-27)26-22(28)18-3-1-2-17(12-18)19-13-24-25-14-19/h1-7,12-14,21H,8-11,15H2,(H,24,25)(H,26,28)
• InChIKey: ZBSRDMXMZQADGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.57383585
• LogD (pH = 7.4): 2.3140612
• Log P: 2.8929527
• Molar Refractivity: 109.1368 cm^3
• Polarizability: 42.00493 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -4.11
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5