2-(1-methyl-3-oxopiperazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

• ChemBase编号: 373474
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: C1(C(=O)NCCN1C)CC(=O)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CC2N(C)CCNC2=O)cc(c1OC)OC
• InChI: InChI=1S/C17H25N3O5/c1-20-6-5-18-17(22)12(20)9-15(21)19-10-11-7-13(23-2)16(25-4)14(8-11)24-3/h7-8,12H,5-6,9-10H2,1-4H3,(H,18,22)(H,19,21)
• InChIKey: OPQICCHSRZJJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-3-oxopiperazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(1-methyl-3-oxopiperazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• 别名: 2-(1-methyl-3-oxo-2-piperazinyl)-N-(3,4,5-trimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.463877
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5923697
• LogD (pH = 7.4): -0.55100656
• Log P: -0.4914936
• 摩尔折射率: 92.073 cm^3
• 极化性: 35.885666 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -0.5
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 4