1-methyl-4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazine

• ChemBase ID: 410060
• Molecular Formular: C19H18F3N5O
• Molecular Mass: 389.3743296
• Monoisotopic Mass: 389.14634488
• SMILES: n1c(noc1c1cnc(N2CCN(CC2)C)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N5O/c1-26-7-9-27(10-8-26)16-6-5-14(12-23-16)18-24-17(25-28-18)13-3-2-4-15(11-13)19(20,21)22/h2-6,11-12H,7-10H2,1H3
• InChIKey: JZGAOIRKSAPCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazine
• IUPAC Traditional name: 1-methyl-4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazine
• Synonyms: 1-methyl-4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6198802
• LogD (pH = 7.4): 4.2108493
• Log P: 4.5009966
• Molar Refractivity: 121.7958 cm^3
• Polarizability: 37.250565 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -4.86
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3