methyl 2-(2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate

• ChemBase ID: 461122
• Molecular Formular: C20H29N3O5
• Molecular Mass: 391.46136
• Monoisotopic Mass: 391.21072104
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C20H29N3O5/c1-13-14(2)17(27-4)7-6-15(13)11-23-9-8-21-20(26)16(23)10-18(24)22(3)12-19(25)28-5/h6-7,16H,8-12H2,1-5H3,(H,21,26)
• InChIKey: YHPIZFWOPLGYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate
• IUPAC Traditional name: methyl 2-(2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate
• Synonyms: methyl N-{[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetyl}-N-methylglycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.959435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46046954
• LogD (pH = 7.4): 0.6302103
• Log P: 0.6982451
• Molar Refractivity: 104.9794 cm^3
• Polarizability: 40.653477 Å^3
• Polar Surface Area: 88.18 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: 2.54
• LOG S: -0.48
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6