2-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethan-1-ol

• ChemBase ID: 672956
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1c(noc1CN1C(CCO)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: OCCC1CCCCN1Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O3/c1-22-15-7-5-13(6-8-15)17-18-16(23-19-17)12-20-10-3-2-4-14(20)9-11-21/h5-8,14,21H,2-4,9-12H2,1H3
• InChIKey: BFVYDWGFPCFCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethanol
• Synonyms: 2-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperidinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.120506436
• LogD (pH = 7.4): 1.8255162
• Log P: 2.288392
• Molar Refractivity: 99.388 cm^3
• Polarizability: 34.3802 Å^3
• Polar Surface Area: 71.62 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: 2.27
• LOG S: -1.95
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 5