1-(6-methyl-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol

• ChemBase ID: 845811
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1nccnc1)C)N1CC(O)CCC1
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O)Cc1cnccn1
• InChI: InChI=1S/C22H27N5O/c1-16-5-6-21-17(10-16)11-18(13-26(2)14-19-12-23-7-8-24-19)22(25-21)27-9-3-4-20(28)15-27/h5-8,10-12,20,28H,3-4,9,13-15H2,1-2H3
• InChIKey: HBFSNDWQMIAUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(6-methyl-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• Synonyms: 1-(6-methyl-3-{[methyl(2-pyrazinylmethyl)amino]methyl}-2-quinolinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.706758
• LogD (pH = 7.4): 2.4115946
• Log P: 2.4342828
• Molar Refractivity: 111.5854 cm^3
• Polarizability: 43.805584 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -1.05
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5