N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 725228
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C21H28N4O2S/c1-15-16(2)28-20(24-15)8-10-22-19(26)14-18-21(27)23-11-13-25(18)12-9-17-6-4-3-5-7-17/h3-7,18H,8-14H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: FSNZMRSLURUTFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34934047
• LogD (pH = 7.4): 1.6272491
• Log P: 1.7408575
• 摩尔折射率: 110.9336 cm^3
• 极化性: 42.77923 Å^3
• 极化表面积: 74.33 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: 2.65
• LOG S: -3.21
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8