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

• ChemBase编号: 438436
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.631073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09742476
• LogD (pH = 7.4): 0.3874574
• Log P: 0.39899486
• 摩尔折射率: 128.7711 cm^3
• 极化性: 45.181347 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.06
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6