3-(2-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 557553
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)C[n+]1noc(c1)[O-])Cc1ccccc1
• InChI: InChI=1S/C17H22N4O3/c1-19(10-14-6-3-2-4-7-14)15-8-5-9-20(11-15)16(22)12-21-13-17(23)24-18-21/h2-4,6-7,13,15H,5,8-12H2,1H3
• InChIKey: KQVZJSOZZORERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.75226
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9872895
• LogD (pH = 7.4): -2.0031219
• Log P: -1.9870838
• Molar Refractivity: 121.1395 cm^3
• Polarizability: 34.232708 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.64
• LOG S: -3.02
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 6