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

• ChemBase编号: 683260
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C1(C(=O)NCCN1C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CC2N(C)CCNC2=O)ccc1OC
• InChI: InChI=1S/C17H25N3O4/c1-20-9-8-19-17(22)13(20)11-16(21)18-7-6-12-4-5-14(23-2)15(10-12)24-3/h4-5,10,13H,6-9,11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: LIZVSADUUJFAAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.988848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.134894
• LogD (pH = 7.4): -0.103107125
• Log P: -0.045161143
• 摩尔折射率: 90.3648 cm^3
• 极化性: 35.17918 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: 0.92
• LOG S: -0.64
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5