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

• ChemBase ID: 554475
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c12c(nc(cc1O)CN1CCC(CN3CCCC3)(CC1)O)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-16-4-5-19-18(12-16)20(25)13-17(22-19)14-23-10-6-21(26,7-11-23)15-24-8-2-3-9-24/h4-5,12-13,26H,2-3,6-11,14-15H2,1H3,(H,22,25)
• InChIKey: RYFIGKORUWGLPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8171835
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5761096
• LogD (pH = 7.4): -0.24699613
• Log P: 1.1963376
• Molar Refractivity: 104.1959 cm^3
• Polarizability: 41.803234 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: 2.72
• LOG S: -3.11
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4