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

• ChemBase编号: 859618
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(OC)cccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccccc1CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C24H31N3O5/c1-30-20-9-5-4-7-17(20)11-12-25-22(28)15-19-24(29)26-13-14-27(19)16-18-8-6-10-21(31-2)23(18)32-3/h4-10,19H,11-16H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: PDZMNEFCQPFUJI-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-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.716223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1077403
• LogD (pH = 7.4): 1.5130062
• Log P: 1.5216407
• 摩尔折射率: 121.4406 cm^3
• 极化性: 47.272766 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.57
• LOG S: -1.68
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7