N-[1-(1-benzylpiperidin-4-yl)-1H-pyrazol-5-yl]-3-fluorobenzamide

• ChemBase ID: 681990
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccccc1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H23FN4O/c23-19-8-4-7-18(15-19)22(28)25-21-9-12-24-27(21)20-10-13-26(14-11-20)16-17-5-2-1-3-6-17/h1-9,12,15,20H,10-11,13-14,16H2,(H,25,28)
• InChIKey: YARABJZHZLUNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-benzylpiperidin-4-yl)-1H-pyrazol-5-yl]-3-fluorobenzamide
• IUPAC Traditional name: N-[2-(1-benzylpiperidin-4-yl)pyrazol-3-yl]-3-fluorobenzamide
• Synonyms: N-[1-(1-benzyl-4-piperidinyl)-1H-pyrazol-5-yl]-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44047585
• LogD (pH = 7.4): 2.1413708
• Log P: 3.4762628
• Molar Refractivity: 120.0283 cm^3
• Polarizability: 40.755226 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -5.29
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5