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

• ChemBase ID: 394477
• Molecular Formular: C21H28N2O5
• Molecular Mass: 388.45742
• Monoisotopic Mass: 388.19982201
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN(Cc1cocc1)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN(Cc1cocc1)C
• InChI: InChI=1S/C21H28N2O5/c1-22(12-16-8-11-28-14-16)15-21(25)9-5-10-23(20(21)24)13-17-6-4-7-18(26-2)19(17)27-3/h4,6-8,11,14,25H,5,9-10,12-13,15H2,1-3H3
• InChIKey: YTLSEOFGLLOHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0750073
• LogD (pH = 7.4): 0.698872
• Log P: 1.5860212
• Molar Refractivity: 105.8966 cm^3
• Polarizability: 41.037895 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -3.48
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 8