1-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase ID: 564649
• Molecular Formular: C15H19FN2O3
• Molecular Mass: 294.3213632
• Monoisotopic Mass: 294.1379707
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCO)Cc1c(F)cccc1
• Canonical SMILES: OCCNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C15H19FN2O3/c16-13-4-2-1-3-11(13)9-18-10-12(5-6-14(18)20)15(21)17-7-8-19/h1-4,12,19H,5-10H2,(H,17,21)
• InChIKey: SWZSPMGSPLQTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.061093796
• LogD (pH = 7.4): 0.061093878
• Log P: 0.0610939
• Molar Refractivity: 75.6817 cm^3
• Polarizability: 28.943132 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.33
• LOG S: -1.85
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5