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

• ChemBase编号: 422980
• 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)NCCc1cnccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCc1cccnc1
• InChI: InChI=1S/C21H23F3N4O2/c22-21(23,24)17-6-2-1-5-16(17)14-28-11-10-27-20(30)18(28)12-19(29)26-9-7-15-4-3-8-25-13-15/h1-6,8,13,18H,7,9-12,14H2,(H,26,29)(H,27,30)
• InChIKey: GFELVZKVPJABQS-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-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.5047455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2322986
• LogD (pH = 7.4): 1.6472586
• Log P: 1.6548306
• 摩尔折射率: 105.8678 cm^3
• 极化性: 39.872944 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: -2.16
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7