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

• ChemBase ID: 506924
• Molecular Formular: C22H26ClFN2O
• Molecular Mass: 388.9060432
• Monoisotopic Mass: 388.17176936
• SMILES: N1(Cc2cc(Cl)ccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClFN2O/c23-20-8-3-5-18(13-20)16-26-12-4-6-17(15-26)10-11-22(27)25-14-19-7-1-2-9-21(19)24/h1-3,5,7-9,13,17H,4,6,10-12,14-16H2,(H,25,27)
• InChIKey: GEIYGRSCSOPTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7258835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9226763
• LogD (pH = 7.4): 3.6965582
• Log P: 4.58683
• Molar Refractivity: 108.4344 cm^3
• Polarizability: 41.85109 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.8
• LOG S: -4.96
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7