3-(2-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 469196
• Molecular Formular: C17H22N4O5
• Molecular Mass: 362.38038
• Monoisotopic Mass: 362.15901982
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C17H22N4O5/c1-24-14-6-5-12(8-15(14)25-2)18-13-4-3-7-20(9-13)16(22)10-21-11-17(23)26-19-21/h5-6,8,11,13,18H,3-4,7,9-10H2,1-2H3
• InChIKey: CDPCGXCWDRECQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-(2-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-(2-{3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -2.2643876
• LogD (pH = 7.4): -3.4326777
• Log P: -1.826045
• Molar Refractivity: 125.717 cm^3
• Polarizability: 35.29784 Å^3
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: -2.7845485
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.87
• LOG S: -2.6
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7