2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

• ChemBase ID: 545284
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)CC1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C22H31N5O4/c1-15-17(14-26(3)24-15)13-25(2)21(28)11-18-22(29)23-8-9-27(18)12-16-6-7-19(30-4)20(10-16)31-5/h6-7,10,14,18H,8-9,11-13H2,1-5H3,(H,23,29)
• InChIKey: ZFFOSSMOWKFQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
• Synonyms: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629263
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.35190544
• LogD (pH = 7.4): 0.16088
• Log P: 0.17355706
• Molar Refractivity: 128.614 cm^3
• Polarizability: 45.103065 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.0
• LOG S: -0.5
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 6