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

• ChemBase ID: 357339
• Molecular Formular: C23H27FN2O2S
• Molecular Mass: 414.5360832
• Monoisotopic Mass: 414.17772733
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O2S/c1-29-21-9-5-19(6-10-21)23(28)26-14-12-17(13-15-26)4-11-22(27)25-16-18-2-7-20(24)8-3-18/h2-3,5-10,17H,4,11-16H2,1H3,(H,25,27)
• InChIKey: KMNNPFZQEKCFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 3.38
• LOG S: -6.24

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.720924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8896444
• LogD (pH = 7.4): 3.8896446
• Log P: 3.8896446
• Molar Refractivity: 116.7946 cm^3
• Polarizability: 44.344994 Å^3
• Polar Surface Area: 49.41 Å^2