methyl 4-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)benzoate

• ChemBase ID: 850226
• Molecular Formular: C20H22FNO3
• Molecular Mass: 343.3919832
• Monoisotopic Mass: 343.15837179
• SMILES: N1(CC(OCC1)Cc1cc(F)ccc1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H22FNO3/c1-24-20(23)17-7-5-15(6-8-17)13-22-9-10-25-19(14-22)12-16-3-2-4-18(21)11-16/h2-8,11,19H,9-10,12-14H2,1H3
• InChIKey: VMWZOPMLBXYFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)benzoate
• Synonyms: methyl 4-{[2-(3-fluorobenzyl)-4-morpholinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.521812
• LogD (pH = 7.4): 3.800911
• Log P: 3.9152224
• Molar Refractivity: 94.9547 cm^3
• Polarizability: 36.455856 Å^3
• Polar Surface Area: 38.77 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: 4.09
• LOG S: -3.73
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5