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

• ChemBase编号: 835884
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC)Cc1ccncc1
• InChI: InChI=1S/C23H30N4O4/c1-4-26(15-17-7-9-24-10-8-17)22(28)14-19-23(29)25-11-12-27(19)16-18-5-6-20(30-2)21(13-18)31-3/h5-10,13,19H,4,11-12,14-16H2,1-3H3,(H,25,29)
• InChIKey: PKBIORAGGNTNMD-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-ethyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.710874
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12711306
• LogD (pH = 7.4): 0.7395036
• Log P: 0.7534624
• 摩尔折射率: 117.7108 cm^3
• 极化性: 45.69441 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: -0.7
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6