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

• ChemBase ID: 661131
• Molecular Formular: C24H29FN4O
• Molecular Mass: 408.5116632
• Monoisotopic Mass: 408.23253979
• SMILES: n1(nc(c(c1)CNCC1N(C)CCCC1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCC1CCCCN1C)c1ccccc1F
• InChI: InChI=1S/C24H29FN4O/c1-28-14-6-5-7-20(28)16-26-15-19-17-29(23-9-4-3-8-22(23)25)27-24(19)18-10-12-21(30-2)13-11-18/h3-4,8-13,17,20,26H,5-7,14-16H2,1-2H3
• InChIKey: LCNLSJIAZRAHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15534948
• LogD (pH = 7.4): 2.4188623
• Log P: 4.564297
• Molar Refractivity: 118.9428 cm^3
• Polarizability: 47.61102 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.11
• LOG S: -3.97
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 6