3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(4-fluorophenyl)methyl]-N-methylbenzamide

• ChemBase ID: 386812
• Molecular Formular: C25H33FN2O2
• Molecular Mass: 412.5401232
• Monoisotopic Mass: 412.25260653
• SMILES: C(=O)(N(Cc1ccc(F)cc1)C)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C25H33FN2O2/c1-25(2,3)18-28-14-12-22(13-15-28)30-23-7-5-6-20(16-23)24(29)27(4)17-19-8-10-21(26)11-9-19/h5-11,16,22H,12-15,17-18H2,1-4H3
• InChIKey: KXFBLNBFGVGYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
• IUPAC Traditional name: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
• Synonyms: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(4-fluorobenzyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3278471
• LogD (pH = 7.4): 2.7970784
• Log P: 4.6298523
• Molar Refractivity: 119.8154 cm^3
• Polarizability: 45.97179 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.9
• LOG S: -4.94
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7