2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 522215
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NC(C)C)cc(c1)OC
• InChI: InChI=1S/C18H27N3O4/c1-12(2)20-17(22)10-16-18(23)19-5-6-21(16)11-13-7-14(24-3)9-15(8-13)25-4/h7-9,12,16H,5-6,10-11H2,1-4H3,(H,19,23)(H,20,22)
• InChIKey: BKBUAMYXMYKWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropylacetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 13.9595175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.017742375
• LogD (pH = 7.4): 0.42946705
• Log P: 0.43956062
• 摩尔折射率: 94.7772 cm^3
• 极化性: 37.01153 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.97
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7