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

• ChemBase ID: 331789
• Molecular Formular: C21H24ClFN2O
• Molecular Mass: 374.8794632
• Monoisotopic Mass: 374.1561193
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CCc2cc(Cl)ccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCc1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClFN2O/c22-18-7-3-5-16(13-18)10-11-21(26)24-19-8-4-12-25(15-19)14-17-6-1-2-9-20(17)23/h1-3,5-7,9,13,19H,4,8,10-12,14-15H2,(H,24,26)
• InChIKey: YXCHFIHFPALVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.653695
• LogD (pH = 7.4): 4.184867
• Log P: 4.427725
• Molar Refractivity: 103.5496 cm^3
• Polarizability: 40.013306 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.8
• LOG S: -4.54
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6