3-{2-oxo-2-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 396281
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCc2c(C1)cccc2)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C18H22N4O3/c23-17(12-22-13-18(24)25-19-22)21-8-3-6-16(11-21)20-9-7-14-4-1-2-5-15(14)10-20/h1-2,4-5,13,16H,3,6-12H2
• InChIKey: SESVDLBAVQTMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-{2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-{2-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.7419837
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9477773
• LogD (pH = 7.4): -1.9904265
• Log P: -1.9471966
• Molar Refractivity: 124.4491 cm^3
• Polarizability: 35.271877 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.2
• LOG S: -2.73
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 4