1-benzyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 366463
• Molecular Formular: C23H25FN4O
• Molecular Mass: 392.4692032
• Monoisotopic Mass: 392.20123966
• SMILES: c1(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN4O/c24-22-11-5-4-9-19(22)15-27-12-6-10-21(17-27)26-23(29)20-13-25-28(16-20)14-18-7-2-1-3-8-18/h1-5,7-9,11,13,16,21H,6,10,12,14-15,17H2,(H,26,29)
• InChIKey: FFWIBTWYGNIRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0028453
• LogD (pH = 7.4): 3.3937752
• Log P: 3.5512795
• Molar Refractivity: 123.6084 cm^3
• Polarizability: 42.417675 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.17
• LOG S: -5.04
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6