2-(4-fluorophenyl)-4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholine

• ChemBase ID: 732735
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(c2ccc(cc2)F)OCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c1-27-21-8-3-17(13-19(21)15-26-10-2-9-24-26)14-25-11-12-28-22(16-25)18-4-6-20(23)7-5-18/h2-10,13,22H,11-12,14-16H2,1H3
• InChIKey: JMXDMNXSOHAQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholine
• IUPAC Traditional name: 2-(4-fluorophenyl)-4-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}morpholine
• Synonyms: 2-(4-fluorophenyl)-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3183246
• LogD (pH = 7.4): 3.5244598
• Log P: 3.617746
• Molar Refractivity: 118.1536 cm^3
• Polarizability: 40.943214 Å^3
• Polar Surface Area: 39.52 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: 2.7
• LOG S: -3.28
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6