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

• ChemBase编号: 371727
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1sc(cc1)C)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCc1ccc(s1)C
• InChI: InChI=1S/C20H25N3O2S/c1-14-5-3-4-6-16(14)13-23-10-9-21-20(25)18(23)11-19(24)22-12-17-8-7-15(2)26-17/h3-8,18H,9-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: DPNYQBVDHNOJKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.12647
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4483453
• LogD (pH = 7.4): 2.6784317
• Log P: 2.7781568
• 摩尔折射率: 104.2834 cm^3
• 极化性: 40.04533 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -2.24
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6