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

• ChemBase编号: 402687
• 分子式: C21H23F3N4O2
• 平均质量: 420.4281296
• 单一同位素质量: 420.17731066
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCc1ccccn1
• InChI: InChI=1S/C21H23F3N4O2/c22-21(23,24)16-5-3-4-15(12-16)14-28-11-10-27-20(30)18(28)13-19(29)26-9-7-17-6-1-2-8-25-17/h1-6,8,12,18H,7,9-11,13-14H2,(H,26,29)(H,27,30)
• InChIKey: XILQTAMRWFZGIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4534235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.389736
• LogD (pH = 7.4): 1.679779
• Log P: 1.684654
• 摩尔折射率: 105.29 cm^3
• 极化性: 39.8734 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: 2.38
• LOG S: -3.14
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7