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

• ChemBase ID: 753630
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(nc(on1)CNC(=O)c1ccc(cc1)C1CNCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C17H21N5O3/c1-18-17(24)15-21-14(25-22-15)10-20-16(23)12-6-4-11(5-7-12)13-3-2-8-19-9-13/h4-7,13,19H,2-3,8-10H2,1H3,(H,18,24)(H,20,23)
• InChIKey: VWLYIKMVFBSRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.632196
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7953675
• LogD (pH = 7.4): -1.9851328
• Log P: 0.5423123
• Molar Refractivity: 93.5688 cm^3
• Polarizability: 34.38734 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.32
• LOG S: -3.29
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5