5-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 318551
• Molecular Formular: C19H18N4O5
• Molecular Mass: 382.37002
• Monoisotopic Mass: 382.1277197
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CC(Nc3cc4c(OCO4)cc3)CCC1)cc2)[O-]
• Canonical SMILES: O=C(c1ccc2c(c1)no[n+]2[O-])N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O5/c24-19(12-3-5-16-15(8-12)21-28-23(16)25)22-7-1-2-14(10-22)20-13-4-6-17-18(9-13)27-11-26-17/h3-6,8-9,14,20H,1-2,7,10-11H2
• InChIKey: XHZOAZLEHWTQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-ylamino)piperidine-1-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-1,3-benzodioxol-5-yl-1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.78403425
• LogD (pH = 7.4): 0.9151441
• Log P: 0.9171
• Molar Refractivity: 122.07 cm^3
• Polarizability: 38.03124 Å^3
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.76
• LOG S: -3.72
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 3