1-[4-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase ID: 367048
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1c(noc1COc1ccc(C(=O)C)cc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H23N3O3/c1-13(22)15-3-5-16(6-4-15)23-12-18-19-17(20-24-18)11-14-7-9-21(2)10-8-14/h3-6,14H,7-12H2,1-2H3
• InChIKey: RJHVVYVHJQPZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methoxy)phenyl]ethanone
• Synonyms: 1-[4-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methoxy)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.4055 cm^3
• Polarizability: 34.9025 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.266708
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0782541
• LogD (pH = 7.4): 0.6319598
• Log P: 2.0888848

供应商提供(Chembridge)

• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 1.86
• LOG S: -2.18