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

• ChemBase编号: 397959
• 分子式: C20H25FN4O2S
• 平均质量: 404.5015032
• 单一同位素质量: 404.16822528
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC1N(Cc2ccc(F)cc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H25FN4O2S/c1-13-14(2)28-19(24-13)7-8-22-18(26)11-17-20(27)23-9-10-25(17)12-15-3-5-16(21)6-4-15/h3-6,17H,7-12H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: ZEMKYPRMBJNFBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.166563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0693
• LogD (pH = 7.4): 1.5822179
• Log P: 1.5948982
• 摩尔折射率: 106.395 cm^3
• 极化性: 40.721214 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: 2.43
• LOG S: -2.95
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7