N-[4-fluoro-3-(2-methylpropanamido)phenyl]-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 352131
• Molecular Formular: C18H26FN3O2S
• Molecular Mass: 367.4813432
• Monoisotopic Mass: 367.17297631
• SMILES: C(=O)(N1CCC(CC1)CSC)Nc1cc(NC(=O)C(C)C)c(cc1)F
• Canonical SMILES: CSCC1CCN(CC1)C(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C18H26FN3O2S/c1-12(2)17(23)21-16-10-14(4-5-15(16)19)20-18(24)22-8-6-13(7-9-22)11-25-3/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: KNHQOCDUEXKBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• Synonyms: N-[4-fluoro-3-(isobutyrylamino)phenyl]-4-[(methylthio)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7452345
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.365736
• LogD (pH = 7.4): 3.3657174
• Log P: 3.3657362
• Molar Refractivity: 102.8938 cm^3
• Polarizability: 37.975006 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.51
• LOG S: -4.02
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5