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

• ChemBase编号: 545284
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.629263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35190544
• LogD (pH = 7.4): 0.16088
• Log P: 0.17355706
• 摩尔折射率: 128.614 cm^3
• 极化性: 45.103065 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.0
• LOG S: -0.5
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6