5-{4-[1-(N-methyl-1-pyridin-2-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 368850
• Molecular Formular: C27H27N5O4
• Molecular Mass: 485.53438
• Monoisotopic Mass: 485.20630437
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CCC(C(N(C(=O)c3ncccc3)C)Cc3ccccc3)CC1)cc2)[O-]
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)no[n+]2[O-])Cc1ccccc1
• InChI: InChI=1S/C27H27N5O4/c1-30(27(34)22-9-5-6-14-28-22)25(17-19-7-3-2-4-8-19)20-12-15-31(16-13-20)26(33)21-10-11-24-23(18-21)29-36-32(24)35/h2-11,14,18,20,25H,12-13,15-17H2,1H3
• InChIKey: DPGNBJSADLYMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(N-methyl-1-pyridin-2-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{4-[1-(N-methyl-1-pyridin-2-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-methyl-N-(1-{1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0135841
• LogD (pH = 7.4): 2.0135999
• Log P: 2.0136
• Molar Refractivity: 156.5288 cm^3
• Polarizability: 51.42941 Å^3
• Polar Surface Area: 106.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.27
• LOG S: -4.57
• Polar Surface Area: 106.48 Å^2
• Rotatable Bonds: 6