1-(carbamoylmethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide

• ChemBase ID: 686337
• Molecular Formular: C17H22F3N3O2
• Molecular Mass: 357.3706896
• Monoisotopic Mass: 357.16641162
• SMILES: C(c1c(CCNC(=O)C2CN(CC(=O)N)CCC2)cccc1)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c18-17(19,20)14-6-2-1-4-12(14)7-8-22-16(25)13-5-3-9-23(10-13)11-15(21)24/h1-2,4,6,13H,3,5,7-11H2,(H2,21,24)(H,22,25)
• InChIKey: MIDHZCBUDFHBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6988632
• LogD (pH = 7.4): 0.9790875
• Log P: 1.3979446
• Molar Refractivity: 88.183 cm^3
• Polarizability: 33.070927 Å^3
• Polar Surface Area: 75.43 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: 1.19
• LOG S: -2.82
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7