1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine

• ChemBase ID: 817445
• Molecular Formular: C23H28FN3OS
• Molecular Mass: 413.5513232
• Monoisotopic Mass: 413.19371175
• SMILES: n1(nc(c(c1)CN1CC(COC)CCC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: COCC1CCCN(C1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C23H28FN3OS/c1-16-11-20(17(2)29-16)23-19(13-26-10-6-7-18(12-26)15-28-3)14-27(25-23)22-9-5-4-8-21(22)24/h4-5,8-9,11,14,18H,6-7,10,12-13,15H2,1-3H3
• InChIKey: XTLLGDTWEXVZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine
• Synonyms: 1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5834863
• LogD (pH = 7.4): 4.234039
• Log P: 5.7117457
• Molar Refractivity: 118.3561 cm^3
• Polarizability: 46.413555 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.83
• LOG S: -5.87
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5