2-(5-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase ID: 862154
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1(nc(on1)CN1CCC(CC1)c1ccncc1)c1nccnc1
• Canonical SMILES: c1cnc(cn1)c1noc(n1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C17H18N6O/c1-5-18-6-2-13(1)14-3-9-23(10-4-14)12-16-21-17(22-24-16)15-11-19-7-8-20-15/h1-2,5-8,11,14H,3-4,9-10,12H2
• InChIKey: TVZMWIHTBSEHPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC Traditional name: 2-(5-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• Synonyms: 2-(5-{[4-(4-pyridinyl)-1-piperidinyl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8314031
• LogD (pH = 7.4): 0.8861223
• Log P: 1.1935453
• Molar Refractivity: 99.8978 cm^3
• Polarizability: 34.407448 Å^3
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.36
• LOG S: -1.5
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 4