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

• ChemBase编号: 476199
• 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)NCc1c(OC(F)(F)F)cccc1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C19H24F3N3O3/c20-19(21,22)28-16-8-4-1-5-13(16)12-24-17(26)11-15-18(27)23-9-10-25(15)14-6-2-3-7-14/h1,4-5,8,14-15H,2-3,6-7,9-12H2,(H,23,27)(H,24,26)
• InChIKey: FBARAPLUNBKRST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.123962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7541017
• LogD (pH = 7.4): 2.4000983
• Log P: 2.7673337
• 摩尔折射率: 92.1669 cm^3
• 极化性: 36.761658 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: -2.8
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6