1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 499650
• Molecular Formular: C22H30F3N5
• Molecular Mass: 421.5023096
• Monoisotopic Mass: 421.24533065
• SMILES: c1(n(ccn1)CC)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H30F3N5/c1-2-28-10-8-26-21(28)17-27-9-4-7-20(16-27)30-13-11-29(12-14-30)19-6-3-5-18(15-19)22(23,24)25/h3,5-6,8,10,15,20H,2,4,7,9,11-14,16-17H2,1H3
• InChIKey: HQIWJRDYRQRZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44127086
• LogD (pH = 7.4): 2.5652332
• Log P: 3.5501204
• Molar Refractivity: 114.2804 cm^3
• Polarizability: 42.453255 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.47
• LOG S: -3.98
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4