2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide

• ChemBase编号: 519182
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1c(ncc1)C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCCCn2ccnc2C)cc(c1)OC
• InChI: InChI=1S/C22H31N5O4/c1-16-23-6-9-26(16)8-4-5-24-21(28)14-20-22(29)25-7-10-27(20)15-17-11-18(30-2)13-19(12-17)31-3/h6,9,11-13,20H,4-5,7-8,10,14-15H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: XTFJHHHGLBUWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-methylimidazol-1-yl)propyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.846552
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7438523
• LogD (pH = 7.4): -0.5000275
• Log P: -0.24387096
• 摩尔折射率: 116.8564 cm^3
• 极化性: 45.19199 Å^3
• 极化表面积: 97.72 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: 7
• 质子供体: 2
• Log P: 1.57
• LOG S: -1.9
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8