6-methyl-2-[(4-methylpiperazin-1-yl)methyl]quinolin-4-ol

• ChemBase ID: 645031
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c12c(nc(cc1O)CN1CCN(CC1)C)ccc(c2)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H21N3O/c1-12-3-4-15-14(9-12)16(20)10-13(17-15)11-19-7-5-18(2)6-8-19/h3-4,9-10H,5-8,11H2,1-2H3,(H,17,20)
• InChIKey: RDRWIAVROZFDLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[(4-methylpiperazin-1-yl)methyl]quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-[(4-methylpiperazin-1-yl)methyl]quinolin-4-ol
• Synonyms: 6-methyl-2-[(4-methylpiperazin-1-yl)methyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.288882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15305501
• LogD (pH = 7.4): 1.5854385
• Log P: 2.2107449
• Molar Refractivity: 81.072 cm^3
• Polarizability: 32.728016 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -1.55
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2