2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 368218
• 分子式: C20H21F3N4O2
• 平均质量: 406.4015496
• 单一同位素质量: 406.16166059
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1ccccn1
• InChI: InChI=1S/C20H21F3N4O2/c21-20(22,23)16-7-2-1-5-14(16)13-27-10-9-25-19(29)17(27)11-18(28)26-12-15-6-3-4-8-24-15/h1-8,17H,9-13H2,(H,25,29)(H,26,28)
• InChIKey: CDMGXVAPOLIUBT-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-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.431983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1187855
• LogD (pH = 7.4): 1.4416233
• Log P: 1.4476413
• 摩尔折射率: 100.5906 cm^3
• 极化性: 38.04983 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: 2.21
• LOG S: -2.05
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6