N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(3,4-difluorophenyl)propanamide

• ChemBase ID: 654474
• Molecular Formular: C21H23ClF2N2O
• Molecular Mass: 392.8699264
• Monoisotopic Mass: 392.14669749
• SMILES: N1(CC(NC(=O)CCc2cc(c(cc2)F)F)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H23ClF2N2O/c22-17-7-3-16(4-8-17)13-26-11-1-2-18(14-26)25-21(27)10-6-15-5-9-19(23)20(24)12-15/h3-5,7-9,12,18H,1-2,6,10-11,13-14H2,(H,25,27)
• InChIKey: FQKJKMWESNDLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(3,4-difluorophenyl)propanamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(3,4-difluorophenyl)propanamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-(3,4-difluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.802962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8368487
• LogD (pH = 7.4): 4.3450165
• Log P: 4.570427
• Molar Refractivity: 103.766 cm^3
• Polarizability: 39.70453 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: 4.87
• LOG S: -4.92
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6