N-methyl-5-{[3-(2-phenylethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 417016
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nc(on1)CN1CC(CCc2ccccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-19-18(23)17-20-16(24-21-17)13-22-11-5-8-15(12-22)10-9-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,19,23)
• InChIKey: LQESPXMBHNGCIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[3-(2-phenylethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-{[3-(2-phenylethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: N-methyl-5-{[3-(2-phenylethyl)-1-piperidinyl]methyl}-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.636047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.297402
• LogD (pH = 7.4): 2.6407285
• Log P: 2.777487
• Molar Refractivity: 94.0904 cm^3
• Polarizability: 35.179897 Å^3
• Polar Surface Area: 71.26 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.09
• Polar Surface Area: 71.26 Å^2