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

• ChemBase编号: 689814
• 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(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NC1CCCCC1
• InChI: InChI=1S/C21H31N3O4/c1-27-17-9-8-15(19(12-17)28-2)14-24-11-10-22-21(26)18(24)13-20(25)23-16-6-4-3-5-7-16/h8-9,12,16,18H,3-7,10-11,13-14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: OMQOGKCWFFZBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclohexyl-2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclohexyl-2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.907106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0896248
• LogD (pH = 7.4): 1.4579848
• Log P: 1.4654481
• 摩尔折射率: 106.624 cm^3
• 极化性: 41.80076 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: 2.94
• LOG S: -1.26
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5