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

• ChemBase编号: 571434
• 分子式: C23H36N4O5
• 平均质量: 448.55574
• 单一同位素质量: 448.26857027
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C23H36N4O5/c1-25(9-5-10-26-12-14-32-15-13-26)21(28)16-19-23(29)24-8-11-27(19)17-18-6-4-7-20(30-2)22(18)31-3/h4,6-7,19H,5,8-17H2,1-3H3,(H,24,29)
• InChIKey: DXMRVPPMGQHHCN-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-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.905828
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.211419
• LogD (pH = 7.4): -0.40418184
• Log P: -0.25004247
• 摩尔折射率: 122.4655 cm^3
• 极化性: 47.71715 Å^3
• 极化表面积: 83.58 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: 1
• Log P: 1.75
• LOG S: 0.58
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 8