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

• ChemBase ID: 435913
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C16H20N4O4/c1-23-14-6-4-12(5-7-14)17-13-3-2-8-19(9-13)15(21)10-20-11-16(22)24-18-20/h4-7,11,13,17H,2-3,8-10H2,1H3
• InChIKey: GUPBHGYMIVVKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.7852123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9018782
• LogD (pH = 7.4): -3.1294975
• Log P: -1.6683588
• Molar Refractivity: 119.2538 cm^3
• Polarizability: 32.745625 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -2.65
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 5