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

• ChemBase编号: 837347
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1sc(cc1)C)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C21H27N3O3S/c1-3-27-19-7-5-4-6-16(19)14-24-11-10-22-21(26)18(24)12-20(25)23-13-17-9-8-15(2)28-17/h4-9,18H,3,10-14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: MFNQCCSWXPKOQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.944855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8894037
• LogD (pH = 7.4): 2.449055
• Log P: 2.4638722
• 摩尔折射率: 110.454 cm^3
• 极化性: 42.649254 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -1.8
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6