2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase编号: 600823
• 分子式: C19H21F3N4O2S
• 平均质量: 426.4558496
• 单一同位素质量: 426.13373159
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncsc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCc1cscn1
• InChI: InChI=1S/C19H21F3N4O2S/c20-19(21,22)15-4-2-1-3-13(15)10-26-8-7-24-18(28)16(26)9-17(27)23-6-5-14-11-29-12-25-14/h1-4,11-12,16H,5-10H2,(H,23,27)(H,24,28)
• InChIKey: HDTASJHKYNMNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• 别名: 2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.301958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2291822
• LogD (pH = 7.4): 1.5548251
• Log P: 1.5611192
• 摩尔折射率: 102.6553 cm^3
• 极化性: 38.669373 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: 2.22
• LOG S: -2.2
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7