5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 769837
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CC(N3CCN(c4c(C)cccc4)CC3)CCC1)cc2)[O-]
• Canonical SMILES: O=C(c1ccc2c(c1)no[n+]2[O-])N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H27N5O3/c1-17-5-2-3-7-21(17)26-13-11-25(12-14-26)19-6-4-10-27(16-19)23(29)18-8-9-22-20(15-18)24-31-28(22)30/h2-3,5,7-9,15,19H,4,6,10-14,16H2,1H3
• InChIKey: NQLRNZTWDYGUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2,1,3-benzoxadiazole 1-oxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.24279682
• LogD (pH = 7.4): 1.8651516
• Log P: 2.1918
• Molar Refractivity: 141.6292 cm^3
• Polarizability: 45.43325 Å^3
• Polar Surface Area: 79.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.08
• LOG S: -3.68
• Polar Surface Area: 79.76 Å^2
• Rotatable Bonds: 3