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

• ChemBase ID: 402329
• Molecular Formular: C22H27FN2OS
• Molecular Mass: 386.5259832
• Monoisotopic Mass: 386.18281271
• SMILES: N1(Cc2ccc(SC)cc2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C22H27FN2OS/c1-27-19-11-8-18(9-12-19)16-25-14-4-5-17(15-25)10-13-22(26)24-21-7-3-2-6-20(21)23/h2-3,6-9,11-12,17H,4-5,10,13-16H2,1H3,(H,24,26)
• InChIKey: HHTPTPCWCRDADW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-fluorophenyl)-3-{1-[4-(methylthio)benzyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974579
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9745642
• LogD (pH = 7.4): 3.7128072
• Log P: 4.904098
• Molar Refractivity: 113.3343 cm^3
• Polarizability: 43.022057 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: 4.51
• LOG S: -5.18
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6