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

• ChemBase ID: 426935
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N2CC(N(CC2)C)CC)cc1
• Canonical SMILES: CCC1CN(CCN1C)c1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-3-18-15-26(12-11-25(18)2)20-10-9-17(14-22-20)21-23-19(24-27-21)13-16-7-5-4-6-8-16/h4-10,14,18H,3,11-13,15H2,1-2H3
• InChIKey: UGPVQYIGFAMBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.051085
• LogD (pH = 7.4): 3.8242116
• Log P: 4.489154
• Molar Refractivity: 118.7001 cm^3
• Polarizability: 41.003365 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: 2.89
• LOG S: -4.14
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4