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

• ChemBase编号: 832301
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC)Cc1ccncc1
• InChI: InChI=1S/C23H30N4O4/c1-4-26(15-17-8-10-24-11-9-17)21(28)14-19-23(29)25-12-13-27(19)16-18-6-5-7-20(30-2)22(18)31-3/h5-11,19H,4,12-16H2,1-3H3,(H,25,29)
• InChIKey: UGPSVSXIPULBAG-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-ethyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.821089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21409976
• LogD (pH = 7.4): 0.7426917
• Log P: 0.7534624
• 摩尔折射率: 117.7108 cm^3
• 极化性: 45.69464 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 1.7
• LOG S: -1.15
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6