2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]acetamide

• ChemBase编号: 722741
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c2c(ccc1OC)cccc2)CC(C)(C)C
• Canonical SMILES: COc1ccc2c(c1CNC(=O)CC1N(CCNC1=O)CC(C)(C)C)cccc2
• InChI: InChI=1S/C23H31N3O3/c1-23(2,3)15-26-12-11-24-22(28)19(26)13-21(27)25-14-18-17-8-6-5-7-16(17)9-10-20(18)29-4/h5-10,19H,11-15H2,1-4H3,(H,24,28)(H,25,27)
• InChIKey: CTRSTZLAXPPBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[(2-methoxy-1-naphthyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.07792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6775087
• LogD (pH = 7.4): 2.199726
• Log P: 2.4356296
• 摩尔折射率: 113.7391 cm^3
• 极化性: 45.665806 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 4.04
• LOG S: -1.92
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6