2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 630579
• 分子式: C21H24F3N3O3
• 平均质量: 423.4287696
• 单一同位素质量: 423.1769763
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(C(F)(F)F)cccc1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O3/c1-14-6-7-16(30-14)13-27-11-10-26-20(29)18(27)12-19(28)25-9-8-15-4-2-3-5-17(15)21(22,23)24/h2-7,18H,8-13H2,1H3,(H,25,28)(H,26,29)
• InChIKey: GYVKTSBCAKWUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.843485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4426026
• LogD (pH = 7.4): 2.1114357
• Log P: 2.1323109
• 摩尔折射率: 105.5653 cm^3
• 极化性: 39.460037 Å^3
• 极化表面积: 74.58 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: 3.55
• LOG S: -3.15
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7