N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 433464
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCCc1scnc1C
• InChI: InChI=1S/C21H28N4O2S/c1-16-19(28-15-24-16)8-5-10-22-20(26)14-18-21(27)23-11-13-25(18)12-9-17-6-3-2-4-7-17/h2-4,6-7,15,18H,5,8-14H2,1H3,(H,22,26)(H,23,27)
• InChIKey: GOJBBUFBHNAMDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.132131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25980285
• LogD (pH = 7.4): 1.536897
• Log P: 1.6504867
• 摩尔折射率: 111.145 cm^3
• 极化性: 42.85798 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.88
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9