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

• ChemBase ID: 747084
• Molecular Formular: C24H27FN4O2
• Molecular Mass: 422.4951832
• Monoisotopic Mass: 422.21180434
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H27FN4O2/c1-27(20-9-7-13-28(17-20)15-18-8-3-4-10-21(18)25)24(30)19-14-26-29(16-19)22-11-5-6-12-23(22)31-2/h3-6,8,10-12,14,16,20H,7,9,13,15,17H2,1-2H3
• InChIKey: QSXOOASHOFOBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8170494
• LogD (pH = 7.4): 3.3253129
• Log P: 3.5507696
• Molar Refractivity: 119.814 cm^3
• Polarizability: 45.695034 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.32
• LOG S: -4.47
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5