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

• ChemBase ID: 713044
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1c(noc1CCC(=O)c1ccccc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-21-11-9-14(10-12-21)13-17-19-18(23-20-17)8-7-16(22)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
• InChIKey: GNZHREKVRFNIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715854
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6130683
• LogD (pH = 7.4): 1.0962744
• Log P: 2.5560255
• Molar Refractivity: 90.751 cm^3
• Polarizability: 34.215977 Å^3
• Polar Surface Area: 59.23 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: 2.32
• LOG S: -2.46
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6