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

• ChemBase编号: 572808
• 分子式: C22H34N4O5
• 平均质量: 434.52916
• 单一同位素质量: 434.25292021
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(CCN1CCOCC1)C
• InChI: InChI=1S/C22H34N4O5/c1-24(9-10-25-11-13-31-14-12-25)20(27)15-18-22(28)23-7-8-26(18)16-17-5-4-6-19(29-2)21(17)30-3/h4-6,18H,7-16H2,1-3H3,(H,23,28)
• InChIKey: ILTYJNZKPFWHRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.3100022
• 摩尔折射率: 117.6001 cm^3
• 极化性: 45.881104 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
• Acid pKa: 13.950737
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7014174
• LogD (pH = 7.4): -0.35984972

Provided by Chembridge

• Log P: 1.66
• LOG S: 0.92
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1