5-({2-[(4-fluorophenyl)methyl]morpholin-4-yl}methyl)-2-methoxybenzoic acid

• ChemBase ID: 527057
• Molecular Formular: C20H22FNO4
• Molecular Mass: 359.3913832
• Monoisotopic Mass: 359.15328641
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(OCC1)Cc1ccc(F)cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO4/c1-25-19-7-4-15(11-18(19)20(23)24)12-22-8-9-26-17(13-22)10-14-2-5-16(21)6-3-14/h2-7,11,17H,8-10,12-13H2,1H3,(H,23,24)
• InChIKey: QCMLIINTYMLFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[(4-fluorophenyl)methyl]morpholin-4-yl}methyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-({2-[(4-fluorophenyl)methyl]morpholin-4-yl}methyl)-2-methoxybenzoic acid
• Synonyms: 5-{[2-(4-fluorobenzyl)-4-morpholinyl]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2239857
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.79471767
• LogD (pH = 7.4): 0.30873668
• Log P: 0.8016356
• Molar Refractivity: 96.6488 cm^3
• Polarizability: 36.90683 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -4.07
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6