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

• ChemBase ID: 468181
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CCN(CC2)C(C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H24FN5O/c1-15(2)26-9-11-27(12-10-26)20-8-5-17(14-23-20)21-24-19(25-28-21)13-16-3-6-18(22)7-4-16/h3-8,14-15H,9-13H2,1-2H3
• InChIKey: WTZKKERUGAIDFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0956266
• LogD (pH = 7.4): 3.8615181
• Log P: 4.4926996
• Molar Refractivity: 119.1411 cm^3
• Polarizability: 40.654327 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -4.63
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4