5-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 439387
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CC(N(Cc3ccccc3)C)CCC1)cc2)[O-]
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccc2c(c1)no[n+]2[O-])Cc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-22(13-15-6-3-2-4-7-15)17-8-5-11-23(14-17)20(25)16-9-10-19-18(12-16)21-27-24(19)26/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3
• InChIKey: RAEBUMWRUFBGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.598154
• LogD (pH = 7.4): 0.18214524
• Log P: 1.5458
• Molar Refractivity: 124.652 cm^3
• Polarizability: 39.56828 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.62
• LOG S: -2.11
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 4