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

• ChemBase编号: 572752
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC)CCN1CCCC1
• InChI: InChI=1S/C23H36N4O4/c1-4-26(12-11-25-8-5-6-9-25)22(28)16-21-23(29)24-7-10-27(21)17-18-13-19(30-2)15-20(14-18)31-3/h13-15,21H,4-12,16-17H2,1-3H3,(H,24,29)
• InChIKey: XZBRGIRUQYHTAH-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-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-[2-(1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.982578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8577492
• LogD (pH = 7.4): -0.6556638
• Log P: 0.67110366
• 摩尔折射率: 120.8152 cm^3
• 极化性: 47.005634 Å^3
• 极化表面积: 74.35 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: 1
• Log P: 3.19
• LOG S: -0.07
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7