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

• ChemBase ID: 495634
• Molecular Formular: C19H24F3N3
• Molecular Mass: 351.4091696
• Monoisotopic Mass: 351.19223244
• SMILES: c1(n(ccn1)C)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cn1ccnc1CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3/c1-24-11-9-23-18(24)14-25-10-3-5-16(13-25)8-7-15-4-2-6-17(12-15)19(20,21)22/h2,4,6,9,11-12,16H,3,5,7-8,10,13-14H2,1H3
• InChIKey: NZOQGWBSDAFOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9716799
• LogD (pH = 7.4): 3.615492
• Log P: 4.2091436
• Molar Refractivity: 93.6635 cm^3
• Polarizability: 34.914528 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.16
• LOG S: -4.31
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6