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

• ChemBase编号: 596107
• 分子式: C21H32N4O5
• 平均质量: 420.50258
• 单一同位素质量: 420.23727014
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCOCC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C21H32N4O5/c1-28-18-5-3-4-16(20(18)29-2)15-25-9-7-23-21(27)17(25)14-19(26)22-6-8-24-10-12-30-13-11-24/h3-5,17H,6-15H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: UCVREDJAEMWAMN-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-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-morpholinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.890743
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7426667
• LogD (pH = 7.4): -0.5700925
• Log P: -0.5336783
• 摩尔折射率: 112.7034 cm^3
• 极化性: 44.045834 Å^3
• 极化表面积: 92.37 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: 7
• 质子供体: 2
• Log P: 1.16
• LOG S: 1.1
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 7