2-ethyl-4-{5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1-methylpiperazine

• ChemBase ID: 398669
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N2CC(N(CC2)C)CC)cc1
• Canonical SMILES: CCC1CN(CCN1C)c1ccc(cn1)c1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H25N5O2/c1-4-17-14-26(12-11-25(17)2)19-10-7-16(13-22-19)21-23-20(24-28-21)15-5-8-18(27-3)9-6-15/h5-10,13,17H,4,11-12,14H2,1-3H3
• InChIKey: BOLPFFRCBVHDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-{5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1-methylpiperazine
• IUPAC Traditional name: 2-ethyl-4-{5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1-methylpiperazine
• Synonyms: 2-ethyl-4-{5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-1-methylpiperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0
• Log P: 3.19
• LOG S: -3.72
• Polar Surface Area: 67.52 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8928685
• LogD (pH = 7.4): 3.6658678
• Log P: 4.330292
• Molar Refractivity: 131.2281 cm^3
• Polarizability: 42.441093 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 5