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

• ChemBase编号: 429821
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1cnccc1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCCCc2cccnc2)cc(c1)OC
• InChI: InChI=1S/C23H30N4O4/c1-30-19-11-18(12-20(13-19)31-2)16-27-10-9-26-23(29)21(27)14-22(28)25-8-4-6-17-5-3-7-24-15-17/h3,5,7,11-13,15,21H,4,6,8-10,14,16H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: YDCLTOWSIUHONF-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-(pyridin-3-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yl)propyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(3-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.788816
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32665092
• LogD (pH = 7.4): 0.8936947
• Log P: 0.9062082
• 摩尔折射率: 117.4215 cm^3
• 极化性: 45.69526 Å^3
• 极化表面积: 92.79 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: 6
• 质子供体: 2
• Log P: 1.89
• LOG S: -1.81
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8