N-(3-hydroxy-2,2-dimethylpropyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 744764
• Molecular Formular: C19H25F3N2O3
• Molecular Mass: 386.4086096
• Monoisotopic Mass: 386.18172733
• SMILES: N1(C(=O)CCC(C(=O)NCC(CO)(C)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC(CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C19H25F3N2O3/c1-18(2,12-25)11-23-17(27)14-6-7-16(26)24(10-14)9-13-4-3-5-15(8-13)19(20,21)22/h3-5,8,14,25H,6-7,9-12H2,1-2H3,(H,23,27)
• InChIKey: JGRYXYVONPGCKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-2,2-dimethylpropyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-(3-hydroxy-2,2-dimethylpropyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: N-(3-hydroxy-2,2-dimethylpropyl)-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.129521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8278749
• LogD (pH = 7.4): 1.8278753
• Log P: 1.8278754
• Molar Refractivity: 95.0637 cm^3
• Polarizability: 35.866245 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.13
• LOG S: -3.53
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6