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

• ChemBase ID: 438436
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C22H31N5O4/c1-5-26(15-17-12-24-25(2)13-17)21(28)11-18-22(29)23-8-9-27(18)14-16-6-7-19(30-3)20(10-16)31-4/h6-7,10,12-13,18H,5,8-9,11,14-15H2,1-4H3,(H,23,29)
• InChIKey: MDTPMUQNIJVETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.631073
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.09742476
• LogD (pH = 7.4): 0.3874574
• Log P: 0.39899486
• Molar Refractivity: 128.7711 cm^3
• Polarizability: 45.181347 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.31
• LOG S: -1.06
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 6