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

• ChemBase编号: 328773
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C22H28N4O4/c1-25(15-17-6-4-5-9-23-17)21(27)13-18-22(28)24-10-11-26(18)14-16-7-8-19(29-2)20(12-16)30-3/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,24,28)
• InChIKey: APYMMQLWUJJJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.629139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.060556754
• LogD (pH = 7.4): 0.46525946
• Log P: 0.4781263
• 摩尔折射率: 112.44 cm^3
• 极化性: 43.85739 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 1.17
• LOG S: -0.48
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6