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

• ChemBase编号: 618983
• 分子式: C20H22F3N3O3
• 平均质量: 409.4021896
• 单一同位素质量: 409.16132624
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1oc(cc1)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCc1ccc(o1)C
• InChI: InChI=1S/C20H22F3N3O3/c1-13-5-6-16(29-13)11-25-18(27)10-17-19(28)24-7-8-26(17)12-14-3-2-4-15(9-14)20(21,22)23/h2-6,9,17H,7-8,10-12H2,1H3,(H,24,28)(H,25,27)
• InChIKey: CJEMVXCPFXGIBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.038863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6154425
• LogD (pH = 7.4): 1.8398368
• Log P: 1.8436497
• 摩尔折射率: 100.8103 cm^3
• 极化性: 37.63991 Å^3
• 极化表面积: 74.58 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: 3.38
• LOG S: -3.02
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6