1-(5,6,7-trimethoxy-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperidin-3-ol

• ChemBase ID: 516402
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: c1(nc2c(c(c(c(c2)OC)OC)OC)cc1CNCC(C)C)N1CC(O)CCC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCC(C)C)c(n2)N1CCCC(C1)O
• InChI: InChI=1S/C22H33N3O4/c1-14(2)11-23-12-15-9-17-18(10-19(27-3)21(29-5)20(17)28-4)24-22(15)25-8-6-7-16(26)13-25/h9-10,14,16,23,26H,6-8,11-13H2,1-5H3
• InChIKey: ABGYMKRCTBRKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6,7-trimethoxy-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(5,6,7-trimethoxy-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• Synonyms: 1-{3-[(isobutylamino)methyl]-5,6,7-trimethoxy-2-quinolinyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869816
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.39287317
• LogD (pH = 7.4): 0.85949254
• Log P: 2.9385026
• Molar Refractivity: 114.6067 cm^3
• Polarizability: 45.4577 Å^3
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.85
• LOG S: -3.77
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 4