5-{methyl[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 509666
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: [n+]1(c2c(no1)cc(C(=O)N(C1CN(CCCc3ccccc3)CCC1)C)cc2)[O-]
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)no[n+]2[O-])C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-24(22(27)18-11-12-21-20(15-18)23-29-26(21)28)19-10-6-14-25(16-19)13-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,15,19H,5-6,9-10,13-14,16H2,1H3
• InChIKey: DXJDSVIQXQJVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8271211
• LogD (pH = 7.4): 0.97271955
• Log P: 2.1938
• Molar Refractivity: 134.008 cm^3
• Polarizability: 43.1766 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.23
• LOG S: -3.35
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 6