2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase ID: 774793
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c12c(c(cc(n1)CN1CCC(CN3CCCC3)(CC1)O)O)c(ccc2C)C
• Canonical SMILES: OC1(CCN(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C)CN1CCCC1
• InChI: InChI=1S/C22H31N3O2/c1-16-5-6-17(2)21-20(16)19(26)13-18(23-21)14-24-11-7-22(27,8-12-24)15-25-9-3-4-10-25/h5-6,13,27H,3-4,7-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: VICFWNVKJLGUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• Synonyms: 2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.921226
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0641675
• LogD (pH = 7.4): 0.20517968
• Log P: 1.7373463
• Molar Refractivity: 109.2371 cm^3
• Polarizability: 43.569893 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.18
• LOG S: -3.6
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4