2-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 412631
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1c(cc(c2c1cccc2)O)CN1CC(N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H26N4O/c1-21-8-10-23(11-9-21)16-6-7-22(14-16)13-15-12-19(24)17-4-2-3-5-18(17)20-15/h2-5,12,16H,6-11,13-14H2,1H3,(H,20,24)
• InChIKey: SOINMBLPWXFPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 2-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 2-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.294309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.51936
• LogD (pH = 7.4): 0.40482223
• Log P: 1.3348305
• Molar Refractivity: 96.6165 cm^3
• Polarizability: 39.12842 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -1.08
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 3