N-(2-fluorophenyl)-3-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 610827
• Molecular Formular: C24H31FN2O2
• Molecular Mass: 398.5135432
• Monoisotopic Mass: 398.23695646
• SMILES: N1(Cc2ccc(OC(C)C)cc2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C24H31FN2O2/c1-18(2)29-21-12-9-20(10-13-21)17-27-15-5-6-19(16-27)11-14-24(28)26-23-8-4-3-7-22(23)25/h3-4,7-10,12-13,18-19H,5-6,11,14-17H2,1-2H3,(H,26,28)
• InChIKey: RACBDFLDLNZJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-{1-[(4-isopropoxyphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorophenyl)-3-[1-(4-isopropoxybenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8382949
• LogD (pH = 7.4): 3.5310926
• Log P: 4.8915925
• Molar Refractivity: 116.206 cm^3
• Polarizability: 44.33769 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: 4.71
• LOG S: -5.61
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7