N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(piperidin-3-yl)benzamide

• ChemBase ID: 411027
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1c(noc1COC)CNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C17H22N4O3/c1-23-11-16-20-15(21-24-16)10-19-17(22)13-5-2-4-12(8-13)14-6-3-7-18-9-14/h2,4-5,8,14,18H,3,6-7,9-11H2,1H3,(H,19,22)
• InChIKey: PGFZQXQIBDDHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(piperidin-3-yl)benzamide
• Synonyms: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2216413
• LogD (pH = 7.4): -1.3796773
• Log P: 1.1130978
• Molar Refractivity: 91.0106 cm^3
• Polarizability: 34.03757 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.73
• LOG S: -2.23
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 6