2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 446541
• 分子式: C22H34N4O5
• 平均质量: 434.52916
• 单一同位素质量: 434.25292021
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(CCN2CCOCC2)C)cc(c1)OC
• InChI: InChI=1S/C22H34N4O5/c1-24(6-7-25-8-10-31-11-9-25)21(27)15-20-22(28)23-4-5-26(20)16-17-12-18(29-2)14-19(13-17)30-3/h12-14,20H,4-11,15-16H2,1-3H3,(H,23,28)
• InChIKey: CJIKSFLUFXUIBG-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-methyl-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(4-morpholinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.940235
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7791713
• LogD (pH = 7.4): -0.36284408
• Log P: -0.3100022
• 摩尔折射率: 117.6001 cm^3
• 极化性: 45.879425 Å^3
• 极化表面积: 83.58 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: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: 1.16
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 7