5-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)carbamoyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 438075
• Molecular Formular: C22H25FN4O3
• Molecular Mass: 412.4573032
• Monoisotopic Mass: 412.1910689
• SMILES: [n+]1(c2c(no1)cc(C(=O)N(CC1CCN(CCc3ccc(F)cc3)CC1)C)cc2)[O-]
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)no[n+]2[O-])C
• InChI: InChI=1S/C22H25FN4O3/c1-25(22(28)18-4-7-21-20(14-18)24-30-27(21)29)15-17-9-12-26(13-10-17)11-8-16-2-5-19(23)6-3-16/h2-7,14,17H,8-13,15H2,1H3
• InChIKey: RSIHUXSVTSLAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)carbamoyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)carbamoyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.332858
• LogD (pH = 7.4): 0.40462264
• Log P: 1.9615
• Molar Refractivity: 134.6622 cm^3
• Polarizability: 42.852062 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: 2.42
• LOG S: -3.45
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 6