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

• ChemBase编号: 521846
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC)CCn1cccn1
• InChI: InChI=1S/C22H31N5O4/c1-4-25(10-11-27-8-5-6-24-27)21(28)15-20-22(29)23-7-9-26(20)16-17-12-18(30-2)14-19(13-17)31-3/h5-6,8,12-14,20H,4,7,9-11,15-16H2,1-3H3,(H,23,29)
• InChIKey: ZKYKUEYGMKYCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.790405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.031053022
• LogD (pH = 7.4): 0.4642847
• Log P: 0.4762426
• 摩尔折射率: 128.2475 cm^3
• 极化性: 45.261856 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.51
• LOG S: -1.28
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7