1-[(2-fluorophenyl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 486360
• Molecular Formular: C20H23FN2O2S
• Molecular Mass: 374.4722232
• Monoisotopic Mass: 374.14642721
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c(ccs1)C)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCc1sccc1C
• InChI: InChI=1S/C20H23FN2O2S/c1-14-9-11-26-18(14)8-10-22-20(25)16-6-7-19(24)23(13-16)12-15-4-2-3-5-17(15)21/h2-5,9,11,16H,6-8,10,12-13H2,1H3,(H,22,25)
• InChIKey: XJTGLNUEFQGVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-[2-(3-methyl-2-thienyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.030776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1906328
• LogD (pH = 7.4): 3.190633
• Log P: 3.190633
• Molar Refractivity: 100.7985 cm^3
• Polarizability: 38.28032 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -4.52
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6