3-({[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 437716
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C17H22N4O3/c22-16(12-21-13-17(23)24-19-21)18-15-7-4-9-20(11-15)10-8-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H-,18,19,22,23)
• InChIKey: HDEWFGZIOXBQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-({[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-(2-oxo-2-{[1-(2-phenylethyl)-3-piperidinyl]amino}ethyl)-1,2,3-oxadiazol-3-ium-5-olate

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.7424011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9225768
• LogD (pH = 7.4): -1.9579214
• Log P: -1.9221016
• Molar Refractivity: 120.9978 cm^3
• Polarizability: 34.160606 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -2.91
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 7