1-{6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl}piperidin-3-ol

• ChemBase ID: 792044
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCN(CC1)C)N1CC(O)CCC1
• Canonical SMILES: CN1CCN(CC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C21H30N4O/c1-16-5-6-20-17(12-16)13-18(14-24-10-8-23(2)9-11-24)21(22-20)25-7-3-4-19(26)15-25/h5-6,12-13,19,26H,3-4,7-11,14-15H2,1-2H3
• InChIKey: UBMCSLUQQYKTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{6-methyl-3-[(4-methylpiperazin-1-yl)methyl]quinolin-2-yl}piperidin-3-ol
• Synonyms: 1-{6-methyl-3-[(4-methyl-1-piperazinyl)methyl]-2-quinolinyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2985526
• LogD (pH = 7.4): 2.0954297
• Log P: 2.9108021
• Molar Refractivity: 107.8589 cm^3
• Polarizability: 42.348034 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: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -0.51
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 3