2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide

• ChemBase ID: 864579
• Molecular Formular: C21H31N3O5
• Molecular Mass: 405.48794
• Monoisotopic Mass: 405.22637111
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C21H31N3O5/c1-23(16-7-11-29-12-8-16)19(25)13-17-21(26)22-9-10-24(17)14-15-5-4-6-18(27-2)20(15)28-3/h4-6,16-17H,7-14H2,1-3H3,(H,22,26)
• InChIKey: BAUIMBKVSBBEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide
• IUPAC Traditional name: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide
• Synonyms: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.974639
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5801727
• LogD (pH = 7.4): -0.15815878
• Log P: -0.14896019
• Molar Refractivity: 108.982 cm^3
• Polarizability: 42.51648 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: 0.18
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5