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

• ChemBase编号: 774652
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCCc1ccccc1
• InChI: InChI=1S/C21H24FN3O2/c22-18-9-5-4-8-17(18)15-25-13-12-24-21(27)19(25)14-20(26)23-11-10-16-6-2-1-3-7-16/h1-9,19H,10-15H2,(H,23,26)(H,24,27)
• InChIKey: WQGSESRQDXSMJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.497247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7316953
• LogD (pH = 7.4): 2.1289809
• Log P: 2.1373565
• 摩尔折射率: 102.2674 cm^3
• 极化性: 39.36447 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.14
• LOG S: -2.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7