1-methyl-4-({6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl}methyl)piperazine

• ChemBase ID: 685835
• Molecular Formular: C18H20F3N3O
• Molecular Mass: 351.3661096
• Monoisotopic Mass: 351.15584694
• SMILES: C(Oc1cc(c2ncc(CN3CCN(CC3)C)cc2)ccc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-23-7-9-24(10-8-23)13-14-5-6-17(22-12-14)15-3-2-4-16(11-15)25-18(19,20)21/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: SKMAAOSWKYYPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl}methyl)piperazine
• IUPAC Traditional name: 1-methyl-4-({6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl}methyl)piperazine
• Synonyms: 1-methyl-4-({6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3385568
• LogD (pH = 7.4): 3.1133306
• Log P: 4.008277
• Molar Refractivity: 86.3284 cm^3
• Polarizability: 35.371063 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -2.57
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5