1-(4-methyl-1H-imidazole-5-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 700598
• Molecular Formular: C19H22F3N3O
• Molecular Mass: 365.3926896
• Monoisotopic Mass: 365.171497
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-13-17(24-12-23-13)18(26)25-10-4-5-14(11-25)8-9-15-6-2-3-7-16(15)19(20,21)22/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,23,24)
• InChIKey: UYCWQUNTINNZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1H-imidazole-5-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-(5-methyl-3H-imidazole-4-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.923631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1888654
• LogD (pH = 7.4): 3.3181572
• Log P: 3.3202682
• Molar Refractivity: 94.2379 cm^3
• Polarizability: 34.490513 Å^3
• Polar Surface Area: 48.99 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: 3.5
• LOG S: -4.85
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5