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

• ChemBase编号: 526025
• 分子式: C23H36N4O5
• 平均质量: 448.55574
• 单一同位素质量: 448.26857027
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(CCCN2CCOCC2)C)cc(c1)OC
• InChI: InChI=1S/C23H36N4O5/c1-25(6-4-7-26-9-11-32-12-10-26)22(28)16-21-23(29)24-5-8-27(21)17-18-13-19(30-2)15-20(14-18)31-3/h13-15,21H,4-12,16-17H2,1-3H3,(H,24,29)
• InChIKey: VNLBLENXGZDRFN-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-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.894993
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2891731
• LogD (pH = 7.4): -0.40717643
• Log P: -0.25004247
• 摩尔折射率: 122.4655 cm^3
• 极化性: 47.715466 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: 2.1
• LOG S: 0.81
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 8