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

• ChemBase编号: 346227
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NC1CCCCC1
• InChI: InChI=1S/C21H31N3O4/c1-27-18-10-6-7-15(20(18)28-2)14-24-12-11-22-21(26)17(24)13-19(25)23-16-8-4-3-5-9-16/h6-7,10,16-17H,3-5,8-9,11-14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: OBRODBSSTGHDOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.03263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0790598
• LogD (pH = 7.4): 1.4576707
• Log P: 1.4654481
• 摩尔折射率: 106.624 cm^3
• 极化性: 41.802273 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -1.18
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5