2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 788470
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)CC#C
• InChI: InChI=1S/C20H22F3N3O2/c1-3-9-25(10-4-2)18(27)13-17-19(28)24-8-11-26(17)14-15-6-5-7-16(12-15)20(21,22)23/h1,4-7,12,17H,2,8-11,13-14H2,(H,24,28)
• InChIKey: SQRDKKNMVWUHIU-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-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• 别名: N-allyl-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.682045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7545334
• LogD (pH = 7.4): 2.0372407
• Log P: 2.0423777
• 摩尔折射率: 100.2967 cm^3
• 极化性: 37.203533 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -1.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8