2-{1-[(4-methylphenyl)methyl]-4-[4-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 397073
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(c2cc(c3ncon3)ccn2)CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1nccc(c1)c1ncon1
• InChI: InChI=1S/C21H25N5O2/c1-16-2-4-17(5-3-16)13-25-9-10-26(14-19(25)7-11-27)20-12-18(6-8-22-20)21-23-15-28-24-21/h2-6,8,12,15,19,27H,7,9-11,13-14H2,1H3
• InChIKey: SFTCTUSAEFYKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methylphenyl)methyl]-4-[4-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-methylphenyl)methyl]-4-[4-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(4-methylbenzyl)-4-[4-(1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.74913424
• LogD (pH = 7.4): 2.5222757
• Log P: 3.2089357
• Molar Refractivity: 121.2022 cm^3
• Polarizability: 41.622807 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.09
• LOG S: -2.74
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 6