2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 781299
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC1N(Cc2ccccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H26N4O2S/c1-14-15(2)27-19(23-14)8-9-21-18(25)12-17-20(26)22-10-11-24(17)13-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: WPVVRAKBCPJNFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.859416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29771677
• LogD (pH = 7.4): 1.384983
• Log P: 1.4521962
• 摩尔折射率: 106.1786 cm^3
• 极化性: 41.014404 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.6
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7