3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 839721
• Molecular Formular: C23H28FN3O2S
• Molecular Mass: 429.5507232
• Monoisotopic Mass: 429.18862637
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C23H28FN3O2S/c1-30-20-11-9-19(10-12-20)26-23(29)27-14-4-5-17(16-27)8-13-22(28)25-15-18-6-2-3-7-21(18)24/h2-3,6-7,9-12,17H,4-5,8,13-16H2,1H3,(H,25,28)(H,26,29)
• InChIKey: LWKUHJRUDZRWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-{3-[(2-fluorobenzyl)amino]-3-oxopropyl}-N-[4-(methylthio)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.446943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.021123
• LogD (pH = 7.4): 4.0211225
• Log P: 4.021123
• Molar Refractivity: 121.1789 cm^3
• Polarizability: 45.689354 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.33
• LOG S: -6.38
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6