2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(6-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 313662
• 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)NCCc1nc(ccc1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCCc1cccc(n1)C
• InChI: InChI=1S/C23H30N4O4/c1-16-6-4-8-18(26-16)10-11-24-21(28)14-19-23(29)25-12-13-27(19)15-17-7-5-9-20(30-2)22(17)31-3/h4-9,19H,10-15H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: TVKQQZJHFYGBPH-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-[2-(6-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(6-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.707102
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.020009514
• LogD (pH = 7.4): 0.6112094
• Log P: 0.62283313
• 摩尔折射率: 116.8342 cm^3
• 极化性: 45.621952 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -1.82
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7