N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase ID: 663531
• Molecular Formular: C17H23FN2O3
• Molecular Mass: 322.3745232
• Monoisotopic Mass: 322.16927083
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(ccc(c2)F)C)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C17H23FN2O3/c1-12-3-5-15(18)9-14(12)10-19-17(22)13-4-6-16(21)20(11-13)7-8-23-2/h3,5,9,13H,4,6-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: KJSQUHJMWCQJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• Synonyms: N-(5-fluoro-2-methylbenzyl)-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2176417
• LogD (pH = 7.4): 1.2176418
• Log P: 1.2176418
• Molar Refractivity: 85.4741 cm^3
• Polarizability: 32.597145 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -2.39
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5