N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-3-(4-fluorophenyl)-N-methylpropanamide

• ChemBase ID: 510650
• Molecular Formular: C24H30ClFN2O
• Molecular Mass: 416.9592032
• Monoisotopic Mass: 416.20306949
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H30ClFN2O/c1-27(24(29)11-6-19-4-9-23(26)10-5-19)18-21-13-16-28(17-14-21)15-12-20-2-7-22(25)8-3-20/h2-5,7-10,21H,6,11-18H2,1H3
• InChIKey: FZOKPFVKDDNYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-3-(4-fluorophenyl)-N-methylpropanamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-3-(4-fluorophenyl)-N-methylpropanamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-3-(4-fluorophenyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 118.2401 cm^3
• Polarizability: 45.457214 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7253668
• LogD (pH = 7.4): 3.3023202
• Log P: 4.94326

供应商提供(Chembridge)

• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• H Acceptors: 2
• H Donor: 0
• Log P: 4.75
• LOG S: -5.55