2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide

• ChemBase ID: 519182
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1c(ncc1)C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCCCn2ccnc2C)cc(c1)OC
• InChI: InChI=1S/C22H31N5O4/c1-16-23-6-9-26(16)8-4-5-24-21(28)14-20-22(29)25-7-10-27(20)15-17-11-18(30-2)13-19(12-17)31-3/h6,9,11-13,20H,4-5,7-8,10,14-15H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: XTFJHHHGLBUWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-methylimidazol-1-yl)propyl]acetamide
• Synonyms: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.846552
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7438523
• LogD (pH = 7.4): -0.5000275
• Log P: -0.24387096
• Molar Refractivity: 116.8564 cm^3
• Polarizability: 45.19199 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.57
• LOG S: -1.9
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 8