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

• ChemBase编号: 390416
• 分子式: C22H34N4O5
• 平均质量: 434.52916
• 单一同位素质量: 434.25292021
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1CCOCC1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCCCN2CCOCC2)cc(c1)OC
• InChI: InChI=1S/C22H34N4O5/c1-29-18-12-17(13-19(14-18)30-2)16-26-7-5-24-22(28)20(26)15-21(27)23-4-3-6-25-8-10-31-11-9-25/h12-14,20H,3-11,15-16H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: QEGJHCZLYZXZAC-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-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.832507
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4739842
• LogD (pH = 7.4): -0.6315629
• Log P: -0.47371852
• 摩尔折射率: 117.5688 cm^3
• 极化性: 45.879425 Å^3
• 极化表面积: 92.37 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: 7
• 质子供体: 2
• Log P: 1.65
• LOG S: 0.33
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 8