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

• ChemBase编号: 769464
• 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)NCCOC(C)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCCOC(C)C
• InChI: InChI=1S/C20H31N3O5/c1-14(2)28-10-8-21-19(24)12-16-20(25)22-7-9-23(16)13-15-5-6-17(26-3)18(11-15)27-4/h5-6,11,14,16H,7-10,12-13H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: MBKMAVLIBYVBDY-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-[2-(propan-2-yloxy)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-isopropoxyethyl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-isopropoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.634893
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.113587275
• LogD (pH = 7.4): 0.38066596
• Log P: 0.39258513
• 摩尔折射率: 105.8207 cm^3
• 极化性: 41.400608 Å^3
• 极化表面积: 89.13 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: 6
• 质子供体: 2
• Log P: 1.69
• LOG S: -1.1
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7