2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

• ChemBase编号: 554806
• 分子式: C20H31N3O5
• 平均质量: 393.47724
• 单一同位素质量: 393.22637111
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: OCC(CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC)(C)C
• InChI: InChI=1S/C20H31N3O5/c1-20(2,13-24)12-22-17(25)10-15-19(26)21-8-9-23(15)11-14-6-5-7-16(27-3)18(14)28-4/h5-7,15,24H,8-13H2,1-4H3,(H,21,26)(H,22,25)
• InChIKey: VKLQPHCQKPNVOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.959146
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.40618935
• LogD (pH = 7.4): -9.2226977E-4
• Log P: 0.0077105225
• 摩尔折射率: 105.5268 cm^3
• 极化性: 41.330166 Å^3
• 极化表面积: 100.13 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: 6
• 质子供体: 3
• Log P: 1.29
• LOG S: -0.28
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7