N-[(2,5-dimethoxyphenyl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 684113
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(ccc(c1)OC)OC)Cc1sccc1
• Canonical SMILES: COc1ccc(cc1CNC(=O)CC1C(=O)NCCN1Cc1cccs1)OC
• InChI: InChI=1S/C20H25N3O4S/c1-26-15-5-6-18(27-2)14(10-15)12-22-19(24)11-17-20(25)21-7-8-23(17)13-16-4-3-9-28-16/h3-6,9-10,17H,7-8,11-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: DHAXGKJLAOAMDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethoxyphenyl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(2,5-dimethoxyphenyl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-(2,5-dimethoxybenzyl)-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.525991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28761843
• LogD (pH = 7.4): 1.2549233
• Log P: 1.3035321
• 摩尔折射率: 107.1123 cm^3
• 极化性: 41.589294 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -1.54
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6