4-[(5-fluoro-2-methylphenyl)methyl]-3-propylmorpholine

• ChemBase ID: 498154
• Molecular Formular: C15H22FNO
• Molecular Mass: 251.3396832
• Monoisotopic Mass: 251.16854255
• SMILES: N1(Cc2c(ccc(c2)F)C)C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1Cc1cc(F)ccc1C
• InChI: InChI=1S/C15H22FNO/c1-3-4-15-11-18-8-7-17(15)10-13-9-14(16)6-5-12(13)2/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3
• InChIKey: RIGDTSJGLVSKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-fluoro-2-methylphenyl)methyl]-3-propylmorpholine
• IUPAC Traditional name: 4-[(5-fluoro-2-methylphenyl)methyl]-3-propylmorpholine
• Synonyms: 4-(5-fluoro-2-methylbenzyl)-3-propylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9602821
• LogD (pH = 7.4): 3.492357
• Log P: 3.7359316
• Molar Refractivity: 72.4766 cm^3
• Polarizability: 27.959175 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.24
• LOG S: -2.79
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4