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

• ChemBase ID: 592140
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(nc(on1)CNC(=O)c1cc(C2CNCCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C19H20N6O2/c26-19(14-5-1-4-13(10-14)15-6-2-7-20-11-15)23-12-16-24-18(25-27-16)17-21-8-3-9-22-17/h1,3-5,8-10,15,20H,2,6-7,11-12H2,(H,23,26)
• InChIKey: RUZLVDIGOQSLQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.493562
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.375875
• LogD (pH = 7.4): -0.5338885
• Log P: 1.958862
• Molar Refractivity: 122.2831 cm^3
• Polarizability: 37.49923 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.19
• LOG S: -2.87
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 5