1-(2-methoxyethyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase ID: 700275
• Molecular Formular: C17H23F3N4O3
• Molecular Mass: 388.3847296
• Monoisotopic Mass: 388.17222528
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(C(F)(F)F)cc(n2)C)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O3/c1-11-9-13(17(18,19)20)23-14(22-11)5-6-21-16(26)12-3-4-15(25)24(10-12)7-8-27-2/h9,12H,3-8,10H2,1-2H3,(H,21,26)
• InChIKey: NOXKIACVOBVOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyethyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(2-methoxyethyl)-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7496162
• LogD (pH = 7.4): 0.7496339
• Log P: 0.7496343
• Molar Refractivity: 91.2841 cm^3
• Polarizability: 34.236847 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -3.4
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6