{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]quinolin-3-yl}methanol

• ChemBase ID: 525858
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: c1(nc2c(cc1CO)cccc2)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C23H26N2O2/c1-17-8-10-21(11-9-17)27-16-18-5-4-12-25(14-18)23-20(15-26)13-19-6-2-3-7-22(19)24-23/h2-3,6-11,13,18,26H,4-5,12,14-16H2,1H3
• InChIKey: GIMVILQFERTTPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(4-methylphenoxymethyl)piperidin-1-yl]quinolin-3-yl}methanol
• IUPAC Traditional name: {2-[3-(4-methylphenoxymethyl)piperidin-1-yl]quinolin-3-yl}methanol
• Synonyms: (2-{3-[(4-methylphenoxy)methyl]-1-piperidinyl}-3-quinolinyl)methanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.650484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4834466
• LogD (pH = 7.4): 4.7295513
• Log P: 4.7338424
• Molar Refractivity: 109.2819 cm^3
• Polarizability: 42.933006 Å^3
• Polar Surface Area: 45.59 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.41
• Polar Surface Area: 45.59 Å^2