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

• ChemBase编号: 690800
• 分子式: C20H24ClN3O4S
• 平均质量: 437.94026
• 单一同位素质量: 437.11760494
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1sc(cc1)Cl)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C20H24ClN3O4S/c1-27-16-5-3-13(9-17(16)28-2)12-24-8-7-22-20(26)15(24)10-19(25)23-11-14-4-6-18(21)29-14/h3-6,9,15H,7-8,10-12H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: RYHYNSYDMHGENC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.964723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.603276
• LogD (pH = 7.4): 2.0629933
• Log P: 2.0735729
• 摩尔折射率: 111.077 cm^3
• 极化性: 43.558277 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: 2.88
• LOG S: -2.3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6