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

• ChemBase ID: 412754
• Molecular Formular: C22H33N3O5
• Molecular Mass: 419.51452
• Monoisotopic Mass: 419.24202117
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C22H33N3O5/c1-24(14-16-6-10-30-11-7-16)21(26)13-18-22(27)23-8-9-25(18)15-17-4-5-19(28-2)20(12-17)29-3/h4-5,12,16,18H,6-11,13-15H2,1-3H3,(H,23,27)
• InChIKey: GEKHIACNMSYPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.902536
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23839954
• LogD (pH = 7.4): 0.29791135
• Log P: 0.31164056
• Molar Refractivity: 113.8 cm^3
• Polarizability: 44.351624 Å^3
• Polar Surface Area: 80.34 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: 1.19
• LOG S: -0.02
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6