2-[({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino)methyl]-6-methylquinolin-4-ol

• ChemBase ID: 751126
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c12c(nc(cc1O)CN(CC1CCN(CC1)CCO)C)ccc(c2)C
• Canonical SMILES: OCCN1CCC(CC1)CN(Cc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-3-4-19-18(11-15)20(25)12-17(21-19)14-22(2)13-16-5-7-23(8-6-16)9-10-24/h3-4,11-12,16,24H,5-10,13-14H2,1-2H3,(H,21,25)
• InChIKey: JWDOXULRTUHHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino)methyl]-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-[({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino)methyl]-6-methylquinolin-4-ol
• Synonyms: 2-{[{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino]methyl}-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.722634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6248624
• LogD (pH = 7.4): -0.2542362
• Log P: 1.6941463
• Molar Refractivity: 101.5833 cm^3
• Polarizability: 40.694653 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.27
• LOG S: -3.49
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6