4-({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one

• ChemBase ID: 784147
• Molecular Formular: C19H27N3O5
• Molecular Mass: 377.43478
• Monoisotopic Mass: 377.19507098
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CC(=O)NCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCNC(=O)C1
• InChI: InChI=1S/C19H27N3O5/c1-26-15-6-3-5-14(17(15)27-2)11-22-9-4-7-19(25,18(22)24)13-21-10-8-20-16(23)12-21/h3,5-6,25H,4,7-13H2,1-2H3,(H,20,23)
• InChIKey: CZIACFCITFOXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• IUPAC Traditional name: 4-({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• Synonyms: 4-{[1-(2,3-dimethoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.425523
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.610136
• LogD (pH = 7.4): -0.60884136
• Log P: -0.55550563
• Molar Refractivity: 99.6051 cm^3
• Polarizability: 38.7783 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.72
• LOG S: -2.65
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6