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

• ChemBase ID: 847643
• Molecular Formular: C20H27N5O4
• Molecular Mass: 401.45948
• Monoisotopic Mass: 401.20630437
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(Cc2ncc[nH]2)C)cc(c1)OC
• InChI: InChI=1S/C20H27N5O4/c1-24(13-18-21-4-5-22-18)19(26)11-17-20(27)23-6-7-25(17)12-14-8-15(28-2)10-16(9-14)29-3/h4-5,8-10,17H,6-7,11-13H2,1-3H3,(H,21,22)(H,23,27)
• InChIKey: XEIUOORPSKPLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.580189
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6010026
• LogD (pH = 7.4): -0.46898347
• Log P: -0.43097675
• Molar Refractivity: 107.4009 cm^3
• Polarizability: 41.59574 Å^3
• Polar Surface Area: 99.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.84
• LOG S: -0.32
• Polar Surface Area: 99.79 Å^2
• Rotatable Bonds: 6