2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 833828
• 分子式: C19H24F3N3O3
• 平均质量: 399.4073696
• 单一同位素质量: 399.1769763
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(OC(F)(F)F)ccc1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C19H24F3N3O3/c20-19(21,22)28-15-7-3-4-13(10-15)12-24-17(26)11-16-18(27)23-8-9-25(16)14-5-1-2-6-14/h3-4,7,10,14,16H,1-2,5-6,8-9,11-12H2,(H,23,27)(H,24,26)
• InChIKey: AZGCOHUAMBULIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[3-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.671588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72617227
• LogD (pH = 7.4): 2.3835223
• Log P: 2.7673337
• 摩尔折射率: 92.1669 cm^3
• 极化性: 36.761467 Å^3
• 极化表面积: 70.67 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: 3.5
• LOG S: -2.63
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6