2-[(4-fluorophenyl)methyl]-4-(pyridine-3-sulfonyl)morpholine

• ChemBase ID: 551780
• Molecular Formular: C16H17FN2O3S
• Molecular Mass: 336.3811832
• Monoisotopic Mass: 336.09439163
• SMILES: S(=O)(=O)(N1CC(OCC1)Cc1ccc(F)cc1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C16H17FN2O3S/c17-14-5-3-13(4-6-14)10-15-12-19(8-9-22-15)23(20,21)16-2-1-7-18-11-16/h1-7,11,15H,8-10,12H2
• InChIKey: HAANOBZFZLEFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methyl]-4-(pyridine-3-sulfonyl)morpholine
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]-4-(pyridine-3-sulfonyl)morpholine
• Synonyms: 2-(4-fluorobenzyl)-4-(3-pyridinylsulfonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8060443
• LogD (pH = 7.4): 1.806059
• Log P: 1.8060591
• Molar Refractivity: 84.1811 cm^3
• Polarizability: 33.188408 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.17
• LOG S: -2.85
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3