4-(2H-1,3-benzodioxol-4-ylmethyl)-2-[(4-fluorophenyl)methyl]morpholine

• ChemBase ID: 574506
• Molecular Formular: C19H20FNO3
• Molecular Mass: 329.3654032
• Monoisotopic Mass: 329.14272173
• SMILES: c1(c2OCOc2ccc1)CN1CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C19H20FNO3/c20-16-6-4-14(5-7-16)10-17-12-21(8-9-22-17)11-15-2-1-3-18-19(15)24-13-23-18/h1-7,17H,8-13H2
• InChIKey: YOKJTXBEVNCWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-4-ylmethyl)-2-[(4-fluorophenyl)methyl]morpholine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-4-ylmethyl)-2-[(4-fluorophenyl)methyl]morpholine
• Synonyms: 4-(1,3-benzodioxol-4-ylmethyl)-2-(4-fluorobenzyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4865136
• LogD (pH = 7.4): 3.482449
• Log P: 3.5349789
• Molar Refractivity: 88.6963 cm^3
• Polarizability: 34.506245 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.68
• LOG S: -2.7
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4