2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pentan-3-yl)acetamide

• ChemBase编号: 618497
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(C(=O)N(C(CC)CC)C)C1N(Cc2c(F)cccc2)CCNC1=O
• Canonical SMILES: CCC(N(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)C)CC
• InChI: InChI=1S/C19H28FN3O2/c1-4-15(5-2)22(3)18(24)12-17-19(25)21-10-11-23(17)13-14-8-6-7-9-16(14)20/h6-9,15,17H,4-5,10-13H2,1-3H3,(H,21,25)
• InChIKey: JQEORUNYUOFBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pentan-3-yl)acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pentan-3-yl)acetamide
• 别名: N-(1-ethylpropyl)-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.728685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7642453
• LogD (pH = 7.4): 2.158065
• Log P: 2.166326
• 摩尔折射率: 96.0119 cm^3
• 极化性: 37.147556 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7