3-{[benzyl(methyl)amino]methyl}-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 467666
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN(Cc1ccccc1)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN(Cc1ccccc1)C
• InChI: InChI=1S/C23H30N2O4/c1-24(15-18-9-5-4-6-10-18)17-23(27)13-8-14-25(22(23)26)16-19-11-7-12-20(28-2)21(19)29-3/h4-7,9-12,27H,8,13-17H2,1-3H3
• InChIKey: DKOIZMXACMFFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[benzyl(methyl)amino]methyl}-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-{[benzyl(methyl)amino]methyl}-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 3-{[benzyl(methyl)amino]methyl}-1-(2,3-dimethoxybenzyl)-3-hydroxypiperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443012
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.67368823
• LogD (pH = 7.4): 0.98250157
• Log P: 2.4457757
• Molar Refractivity: 113.3832 cm^3
• Polarizability: 44.15246 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: 2.53
• LOG S: -4.27
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8