4-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase ID: 559358
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H32N4O3/c30-24(27-17-15-26(16-18-27)19-21-5-2-1-3-6-21)9-8-22-7-4-12-28(20-22)25(31)23-10-13-29(32)14-11-23/h1-3,5-6,10-11,13-14,22H,4,7-9,12,15-20H2
• InChIKey: OEGWYEBQVCEDOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• Synonyms: 1-benzyl-4-{3-[1-(1-oxidoisonicotinoyl)-3-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.82317746
• LogD (pH = 7.4): 0.6106792
• Log P: 0.7896456
• Molar Refractivity: 125.8445 cm^3
• Polarizability: 47.535454 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.99
• LOG S: -3.29
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 6