2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

• ChemBase编号: 624752
• 分子式: C20H25FN4O2S
• 平均质量: 404.5015032
• 单一同位素质量: 404.16822528
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1c(ncs1)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCCc1scnc1C
• InChI: InChI=1S/C20H25FN4O2S/c1-14-18(28-13-24-14)3-2-8-22-19(26)11-17-20(27)23-9-10-25(17)12-15-4-6-16(21)7-5-15/h4-7,13,17H,2-3,8-12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: WEWRFDGAHGMALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.319588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.979764
• LogD (pH = 7.4): 1.4918634
• Log P: 1.5045274
• 摩尔折射率: 106.6064 cm^3
• 极化性: 40.79805 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: 2.31
• LOG S: -2.63
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8