2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

• ChemBase ID: 461803
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: c1(CN(C(=O)CC2N(Cc3cc(cc(c3)OC)OC)CCNC2=O)C)c([nH]nc1C)C
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCNC(=O)C1CC(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H31N5O4/c1-14-19(15(2)25-24-14)13-26(3)21(28)11-20-22(29)23-6-7-27(20)12-16-8-17(30-4)10-18(9-16)31-5/h8-10,20H,6-7,11-13H2,1-5H3,(H,23,29)(H,24,25)
• InChIKey: PMJFNMPPXVDGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
• Synonyms: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.822239
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.26873514
• LogD (pH = 7.4): 0.23711586
• Log P: 0.24944232
• Molar Refractivity: 118.5477 cm^3
• Polarizability: 45.103527 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: 1.55
• LOG S: -0.81
• Polar Surface Area: 99.79 Å^2
• Rotatable Bonds: 6