4-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 375154
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1c(N2CC(C(=O)NCc3cnccc3)NCC2)onc1c1ccccc1
• Canonical SMILES: O=C(C1NCCN(C1)c1onc(n1)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C19H20N6O2/c26-18(22-12-14-5-4-8-20-11-14)16-13-25(10-9-21-16)19-23-17(24-27-19)15-6-2-1-3-7-15/h1-8,11,16,21H,9-10,12-13H2,(H,22,26)
• InChIKey: FRAXKQIIZOFHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• Synonyms: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.579049
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.39152226
• LogD (pH = 7.4): 1.9069313
• Log P: 2.0932236
• Molar Refractivity: 111.747 cm^3
• Polarizability: 38.601612 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.31
• LOG S: -2.13
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 5