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

• ChemBase编号: 408938
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N(CCN1CCCCC1)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N(CCN1CCCCC1)C
• InChI: InChI=1S/C23H36N4O4/c1-25(13-14-26-10-5-4-6-11-26)22(28)16-20-23(29)24-9-12-27(20)17-18-7-8-19(30-2)15-21(18)31-3/h7-8,15,20H,4-6,9-14,16-17H2,1-3H3,(H,24,29)
• InChIKey: NEYIZNKVWIAWBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6251755
• LogD (pH = 7.4): -0.45430657
• Log P: 0.75886434
• 摩尔折射率: 120.6676 cm^3
• 极化性: 47.00581 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: 0.67
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7