1-methyl-4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one

• ChemBase ID: 835630
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(=O)N(CC2)C)cc1
• Canonical SMILES: O=C1CN(CCN1C)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-25-12-13-26(15-20(25)27)19-11-10-17(14-22-19)21-23-18(24-28-21)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,14H,5,8-9,12-13,15H2,1H3
• InChIKey: UYXVZPONZLGUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one
• IUPAC Traditional name: 1-methyl-4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one
• Synonyms: 1-methyl-4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.545815
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.560716
• LogD (pH = 7.4): 3.6275759
• Log P: 3.628502
• Molar Refractivity: 118.6404 cm^3
• Polarizability: 40.61009 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -4.22
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6