ethyl 2-{[3-({[3-(trifluoromethyl)phenyl]formamido}methyl)piperidine-1-carbonyl]amino}acetate

• ChemBase ID: 396894
• Molecular Formular: C19H24F3N3O4
• Molecular Mass: 415.4067696
• Monoisotopic Mass: 415.17189092
• SMILES: C(=O)(N1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O4/c1-2-29-16(26)11-24-18(28)25-8-4-5-13(12-25)10-23-17(27)14-6-3-7-15(9-14)19(20,21)22/h3,6-7,9,13H,2,4-5,8,10-12H2,1H3,(H,23,27)(H,24,28)
• InChIKey: UGBWHAXBVJCKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-({[3-(trifluoromethyl)phenyl]formamido}methyl)piperidine-1-carbonyl]amino}acetate
• IUPAC Traditional name: ethyl 2-[3-({[3-(trifluoromethyl)phenyl]formamido}methyl)piperidine-1-carbonylamino]acetate
• Synonyms: ethyl N-{[3-({[3-(trifluoromethyl)benzoyl]amino}methyl)-1-piperidinyl]carbonyl}glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.24702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5520841
• LogD (pH = 7.4): 1.5520844
• Log P: 1.5520844
• Molar Refractivity: 99.624 cm^3
• Polarizability: 37.067596 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -6.63
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5