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

• ChemBase编号: 359993
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cncc1)C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCc2ccncc2C)cc(c1)OC
• InChI: InChI=1S/C22H28N4O4/c1-15-12-23-5-4-17(15)13-25-21(27)11-20-22(28)24-6-7-26(20)14-16-8-18(29-2)10-19(9-16)30-3/h4-5,8-10,12,20H,6-7,11,13-14H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: JKGNZRQQTNGADC-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-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.753717
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.079068564
• LogD (pH = 7.4): 0.66975725
• Log P: 0.68639976
• 摩尔折射率: 113.1067 cm^3
• 极化性: 43.779724 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -1.39
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6