5-{[2-(1-propylpiperidin-3-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 654931
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)NCCC1CN(CCC1)CCC)[O-]
• Canonical SMILES: CCCN1CCCC(C1)CCNC(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C17H24N4O3/c1-2-9-20-10-3-4-13(12-20)7-8-18-17(22)14-5-6-16-15(11-14)19-24-21(16)23/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,18,22)
• InChIKey: JQSVZORESDQOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(1-propylpiperidin-3-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{[2-(1-propylpiperidin-3-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-[2-(1-propylpiperidin-3-yl)ethyl]-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.980308
• LogD (pH = 7.4): -1.798169
• Log P: 0.7546
• Molar Refractivity: 114.0551 cm^3
• Polarizability: 35.510395 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.09027

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -3.65
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 6