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

• ChemBase ID: 643823
• Molecular Formular: C20H32N2O4
• Molecular Mass: 364.47908
• Monoisotopic Mass: 364.23620751
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCC(C)(C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCC(C)(C)C
• InChI: InChI=1S/C20H32N2O4/c1-19(2,3)13-21-14-20(24)10-7-11-22(18(20)23)12-15-8-6-9-16(25-4)17(15)26-5/h6,8-9,21,24H,7,10-14H2,1-5H3
• InChIKey: WMZOFXSCMSOSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.089115 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.459906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2204581
• LogD (pH = 7.4): -0.17097372
• Log P: 1.9605587
• Molar Refractivity: 101.6182 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -3.37