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

• ChemBase编号: 651186
• 分子式: C18H20ClFN4O2S
• 平均质量: 410.8934032
• 单一同位素质量: 410.0979528
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncsc1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCCc1cscn1
• InChI: InChI=1S/C18H20ClFN4O2S/c19-14-2-1-12(7-15(14)20)9-24-6-5-22-18(26)16(24)8-17(25)21-4-3-13-10-27-11-23-13/h1-2,7,10-11,16H,3-6,8-9H2,(H,21,25)(H,22,26)
• InChIKey: JIFYCXAJFNXMMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.439714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3070053
• LogD (pH = 7.4): 1.428215
• Log P: 1.4300174
• 摩尔折射率: 101.7028 cm^3
• 极化性: 39.17165 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: 2.19
• LOG S: -2.57
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7