N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine

• ChemBase ID: 546593
• Molecular Formular: C22H24ClFN4
• Molecular Mass: 398.9041632
• Monoisotopic Mass: 398.16735269
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNC1CCN(CC1)C)c1c(Cl)cccc1
• Canonical SMILES: CN1CCC(CC1)NCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C22H24ClFN4/c1-27-12-10-18(11-13-27)25-14-16-15-28(19-8-6-17(24)7-9-19)26-22(16)20-4-2-3-5-21(20)23/h2-9,15,18,25H,10-14H2,1H3
• InChIKey: AHKZDXNHYSMTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine
• IUPAC Traditional name: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine
• Synonyms: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6485977
• LogD (pH = 7.4): 1.709535
• Log P: 4.4240417
• Molar Refractivity: 112.9042 cm^3
• Polarizability: 45.105995 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: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -4.79
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5