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

• ChemBase ID: 571434
• Molecular Formular: C23H36N4O5
• Molecular Mass: 448.55574
• Monoisotopic Mass: 448.26857027
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C23H36N4O5/c1-25(9-5-10-26-12-14-32-15-13-26)21(28)16-19-23(29)24-8-11-27(19)17-18-6-4-7-20(30-2)22(18)31-3/h4,6-7,19H,5,8-17H2,1-3H3,(H,24,29)
• InChIKey: DXMRVPPMGQHHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905828
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.211419
• LogD (pH = 7.4): -0.40418184
• Log P: -0.25004247
• Molar Refractivity: 122.4655 cm^3
• Polarizability: 47.71715 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.75
• LOG S: 0.58
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 8