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

• ChemBase ID: 719579
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(nc(no1)CN1CC(C(=O)CCc2ccccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-20-18(25)19-21-17(22-26-19)13-23-11-5-8-15(12-23)16(24)10-9-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,20,25)
• InChIKey: SZOZKQONWBJJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.611403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2759879
• LogD (pH = 7.4): 2.4555368
• Log P: 2.4584062
• Molar Refractivity: 99.2817 cm^3
• Polarizability: 37.18868 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.61
• LOG S: -3.17
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7