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

• ChemBase ID: 492874
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)cn(nc1)Cc1ccccc1
• Canonical SMILES: CN(C(=O)c1cnn(c1)Cc1ccccc1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C24H27FN4O/c1-27(22-11-7-13-28(18-22)16-20-10-5-6-12-23(20)25)24(30)21-14-26-29(17-21)15-19-8-3-2-4-9-19/h2-6,8-10,12,14,17,22H,7,11,13,15-16,18H2,1H3
• InChIKey: OCIJXYCPLQMMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0259576
• LogD (pH = 7.4): 3.5430214
• Log P: 3.7749555
• Molar Refractivity: 128.5051 cm^3
• Polarizability: 44.258167 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.1
• LOG S: -4.5
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6