N1,N1-dimethyl-N4-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1,4-dicarboxamide

• ChemBase ID: 823262
• Molecular Formular: C18H24F3N3O2
• Molecular Mass: 371.3972696
• Monoisotopic Mass: 371.18206168
• SMILES: C(=O)(N1CCC(C(=O)NCCc2cc(C(F)(F)F)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O2/c1-23(2)17(26)24-10-7-14(8-11-24)16(25)22-9-6-13-4-3-5-15(12-13)18(19,20)21/h3-5,12,14H,6-11H2,1-2H3,(H,22,25)
• InChIKey: YXDNVVNXQVCKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1-dimethyl-N4-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N1,N1-dimethyl-N4-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1,4-dicarboxamide
• Synonyms: N~1~,N~1~-dimethyl-N~4~-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,4-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.249684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.911697
• LogD (pH = 7.4): 1.9116973
• Log P: 1.9116973
• Molar Refractivity: 93.1715 cm^3
• Polarizability: 34.52743 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.83
• LOG S: -5.08
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4