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

• ChemBase ID: 672300
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: N1(c2cc(c3ncon3)ccn2)CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)c1nccc(c1)c1nocn1
• InChI: InChI=1S/C20H23N5O2/c26-11-7-18-14-25(10-9-24(18)13-16-4-2-1-3-5-16)19-12-17(6-8-21-19)20-22-15-27-23-20/h1-6,8,12,15,18,26H,7,9-11,13-14H2
• InChIKey: AXDIJDJIIDHQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-benzyl-4-[4-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-benzyl-4-[4-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-benzyl-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): 0.22370902
• LogD (pH = 7.4): 2.000441
• Log P: 2.7091286
• Molar Refractivity: 116.161 cm^3
• Polarizability: 39.858814 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: 1.63
• LOG S: -2.25
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 6