2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 418960
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1sc(cc1)C)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C21H27N3O4S/c1-14-4-7-17(29-14)12-23-20(25)11-18-21(26)22-8-9-24(18)13-15-5-6-16(27-2)10-19(15)28-3/h4-7,10,18H,8-9,11-13H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: OKURQSZNAOCBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.657918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.564299
• LogD (pH = 7.4): 1.9416523
• Log P: 1.9493929
• 摩尔折射率: 112.1686 cm^3
• 极化性: 43.346878 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: 2.97
• LOG S: -1.72
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6