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

• ChemBase ID: 484221
• Molecular Formular: C23H29FN2OS
• Molecular Mass: 400.5525632
• Monoisotopic Mass: 400.19846278
• SMILES: N1(Cc2cc(SC)ccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C23H29FN2OS/c1-17-13-20(24)9-10-22(17)25-23(27)11-8-18-6-4-12-26(15-18)16-19-5-3-7-21(14-19)28-2/h3,5,7,9-10,13-14,18H,4,6,8,11-12,15-16H2,1-2H3,(H,25,27)
• InChIKey: QCFJXJTXKNKTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4295723
• LogD (pH = 7.4): 4.149472
• Log P: 5.4175196
• Molar Refractivity: 118.3755 cm^3
• Polarizability: 44.787106 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.96
• LOG S: -5.96
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6