1-{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidin-3-ol

• ChemBase ID: 410752
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(O)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(C)cccc2cc1CN1CCCC(C1)O
• InChI: InChI=1S/C24H28N2O3/c1-16-6-4-7-17-12-19(14-26-11-5-8-20(27)15-26)24(25-23(16)17)18-9-10-21(28-2)22(13-18)29-3/h4,6-7,9-10,12-13,20,27H,5,8,11,14-15H2,1-3H3
• InChIKey: MHCQDKFDEIQXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 1-{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidin-3-ol
• Synonyms: 1-{[2-(3,4-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9223779
• LogD (pH = 7.4): 2.5532045
• Log P: 4.078914
• Molar Refractivity: 114.7573 cm^3
• Polarizability: 47.22763 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -3.61
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5