N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase ID: 519357
• Molecular Formular: C15H16ClF3N2O2
• Molecular Mass: 348.7479496
• Monoisotopic Mass: 348.0852401
• SMILES: N1(C(=O)CCCC1)CC(=O)NCc1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H16ClF3N2O2/c16-12-5-4-11(15(17,18)19)7-10(12)8-20-13(22)9-21-6-2-1-3-14(21)23/h4-5,7H,1-3,6,8-9H2,(H,20,22)
• InChIKey: BVWMAIBXBXCWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC Traditional name: N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• Synonyms: N-[2-chloro-5-(trifluoromethyl)benzyl]-2-(2-oxopiperidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.928077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1897185
• LogD (pH = 7.4): 2.1897173
• Log P: 2.1897185
• Molar Refractivity: 79.9502 cm^3
• Polarizability: 29.890463 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.17
• LOG S: -3.6
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5