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

• ChemBase ID: 572808
• Molecular Formular: C22H34N4O5
• Molecular Mass: 434.52916
• Monoisotopic Mass: 434.25292021
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(CCN1CCOCC1)C
• InChI: InChI=1S/C22H34N4O5/c1-24(9-10-25-11-13-31-14-12-25)20(27)15-18-22(28)23-7-8-26(18)16-17-5-4-6-19(29-2)21(17)30-3/h4-6,18H,7-16H2,1-3H3,(H,23,28)
• InChIKey: ILTYJNZKPFWHRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(morpholin-4-yl)ethyl]acetamide
• Synonyms: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(4-morpholinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Log P: -0.3100022
• Molar Refractivity: 117.6001 cm^3
• Polarizability: 45.881104 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.950737
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7014174
• LogD (pH = 7.4): -0.35984972

供应商提供(Chembridge)

• Log P: 1.66
• LOG S: 0.92
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1