N-(4-fluorophenyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase ID: 432830
• Molecular Formular: C22H25FN4
• Molecular Mass: 364.4591032
• Monoisotopic Mass: 364.20632504
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H25FN4/c1-26-14-18(22(25-26)17-6-3-2-4-7-17)15-27-13-5-8-21(16-27)24-20-11-9-19(23)10-12-20/h2-4,6-7,9-12,14,21,24H,5,8,13,15-16H2,1H3
• InChIKey: LJXZYKBKMLEYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-amine
• Synonyms: N-(4-fluorophenyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1548231
• LogD (pH = 7.4): 2.8211303
• Log P: 4.2583437
• Molar Refractivity: 119.9787 cm^3
• Polarizability: 42.0952 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.54
• LOG S: -5.03
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5