1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

• ChemBase ID: 467904
• Molecular Formular: C17H21F3N2O3
• Molecular Mass: 358.3554496
• Monoisotopic Mass: 358.1504272
• SMILES: N1(C(=O)CCC(C(=O)NCC(F)(F)F)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c1-25-14-5-2-12(3-6-14)8-9-22-10-13(4-7-15(22)23)16(24)21-11-17(18,19)20/h2-3,5-6,13H,4,7-11H2,1H3,(H,21,24)
• InChIKey: ZMAZHGHPXPKUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(2,2,2-trifluoroethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8986025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6945647
• LogD (pH = 7.4): 1.6933616
• Log P: 1.6945802
• Molar Refractivity: 85.8413 cm^3
• Polarizability: 32.305866 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.29
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5