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

• ChemBase ID: 336752
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c12c(nc(cc1O)CN1C(CN)CCCC1)ccc(c2)C
• Canonical SMILES: NCC1CCCCN1Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H23N3O/c1-12-5-6-16-15(8-12)17(21)9-13(19-16)11-20-7-3-2-4-14(20)10-18/h5-6,8-9,14H,2-4,7,10-11,18H2,1H3,(H,19,21)
• InChIKey: PSMAECMDLMCMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.314637
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7567915
• LogD (pH = 7.4): 0.5278019
• Log P: 2.1993456
• Molar Refractivity: 84.7839 cm^3
• Polarizability: 34.57468 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -2.42
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3