4-[2-(3,5-dimethoxyphenyl)acetyl]-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 338988
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)Cc2cc(cc(c2)OC)OC)C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C17H24N2O4/c1-5-18-6-7-19(12(2)17(18)21)16(20)10-13-8-14(22-3)11-15(9-13)23-4/h8-9,11-12H,5-7,10H2,1-4H3
• InChIKey: HYFPNOFRVBWPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethoxyphenyl)acetyl]-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: 4-[2-(3,5-dimethoxyphenyl)acetyl]-1-ethyl-3-methylpiperazin-2-one
• 别名: 4-[(3,5-dimethoxyphenyl)acetyl]-1-ethyl-3-methylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8085012
• LogD (pH = 7.4): 0.8085012
• Log P: 0.8085012
• 摩尔折射率: 86.8813 cm^3
• 极化性: 33.64737 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.53
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5