N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(2-fluorophenyl)-3-phenylpropanamide

• ChemBase ID: 463165
• Molecular Formular: C23H29FN2O2
• Molecular Mass: 384.4869632
• Monoisotopic Mass: 384.2213064
• SMILES: C(c1c(F)cccc1)(CC(=O)NCC1(N(C)C)CCOCC1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C23H29FN2O2/c1-26(2)23(12-14-28-15-13-23)17-25-22(27)16-20(18-8-4-3-5-9-18)19-10-6-7-11-21(19)24/h3-11,20H,12-17H2,1-2H3,(H,25,27)
• InChIKey: IWGXHQYJWOLCPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(2-fluorophenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(2-fluorophenyl)-3-phenylpropanamide
• Synonyms: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-3-(2-fluorophenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.26569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31143364
• LogD (pH = 7.4): 1.2291725
• Log P: 2.9394205
• Molar Refractivity: 109.9297 cm^3
• Polarizability: 42.523033 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -4.53
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7