1-(1-methyl-1H-pyrrole-2-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 369781
• Molecular Formular: C20H23F3N2O
• Molecular Mass: 364.4046296
• Monoisotopic Mass: 364.17624803
• SMILES: C(=O)(c1n(ccc1)C)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O/c1-24-12-5-9-18(24)19(26)25-13-4-6-15(14-25)10-11-16-7-2-3-8-17(16)20(21,22)23/h2-3,5,7-9,12,15H,4,6,10-11,13-14H2,1H3
• InChIKey: ZYXPQAUKLBDPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrrole-2-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-(1-methylpyrrole-2-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.610928
• LogD (pH = 7.4): 4.610928
• Log P: 4.610928
• Molar Refractivity: 96.3471 cm^3
• Polarizability: 35.321255 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.1
• LOG S: -4.5
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 5