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

• ChemBase编号: 440396
• 分子式: C21H29N5O4S
• 平均质量: 447.55106
• 单一同位素质量: 447.19402543
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCCSc1nccn1C
• InChI: InChI=1S/C21H29N5O4S/c1-25-9-6-24-21(25)31-11-8-22-19(27)13-16-20(28)23-7-10-26(16)14-15-4-5-17(29-2)18(12-15)30-3/h4-6,9,12,16H,7-8,10-11,13-14H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: GRVNXFABDAQIHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.528629
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.05792776
• LogD (pH = 7.4): 0.6110791
• Log P: 0.62588626
• 摩尔折射率: 119.9857 cm^3
• 极化性: 46.425957 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: 1.69
• LOG S: -2.21
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8