1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[methyl(2-methylpropyl)amino]methyl}piperidin-2-one

• ChemBase ID: 643009
• Molecular Formular: C20H32N2O4
• Molecular Mass: 364.47908
• Monoisotopic Mass: 364.23620751
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN(CC(C)C)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN(CC(C)C)C
• InChI: InChI=1S/C20H32N2O4/c1-15(2)12-21(3)14-20(24)10-7-11-22(19(20)23)13-16-8-6-9-17(25-4)18(16)26-5/h6,8-9,15,24H,7,10-14H2,1-5H3
• InChIKey: IJCYMUXIBADISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[methyl(2-methylpropyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[methyl(2-methylpropyl)amino]methyl}piperidin-2-one
• Synonyms: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[isobutyl(methyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.458599
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4715604
• LogD (pH = 7.4): -0.40197223
• Log P: 1.9656057
• Molar Refractivity: 102.5148 cm^3
• Polarizability: 40.089115 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -3.49
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8