N-[(2-fluorophenyl)methyl]-3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 785087
• Molecular Formular: C24H31FN2O2
• Molecular Mass: 398.5135432
• Monoisotopic Mass: 398.23695646
• SMILES: N1(Cc2cc(c(cc2)OC)C)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C24H31FN2O2/c1-18-14-20(9-11-23(18)29-2)17-27-13-5-6-19(16-27)10-12-24(28)26-15-21-7-3-4-8-22(21)25/h3-4,7-9,11,14,19H,5-6,10,12-13,15-17H2,1-2H3,(H,26,28)
• InChIKey: WZKGMAZWVLEWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorobenzyl)-3-[1-(4-methoxy-3-methylbenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.03221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2221855
• LogD (pH = 7.4): 2.8804092
• Log P: 4.338536
• Molar Refractivity: 115.134 cm^3
• Polarizability: 44.269367 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.5
• LOG S: -4.85
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7