N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(3-methoxyphenyl)-N-methylacetamide

• ChemBase ID: 663975
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O2/c1-24(22(26)14-17-7-5-10-20(13-17)27-2)19-9-6-12-25(16-19)15-18-8-3-4-11-21(18)23/h3-5,7-8,10-11,13,19H,6,9,12,14-16H2,1-2H3
• InChIKey: KVLAXIQLSHPOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(3-methoxyphenyl)-N-methylacetamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(3-methoxyphenyl)-N-methylacetamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-(3-methoxyphenyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.466532
• LogD (pH = 7.4): 3.0984533
• Log P: 3.4451165
• Molar Refractivity: 105.5037 cm^3
• Polarizability: 40.663685 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.02
• LOG S: -2.94
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5