2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 861634
• 分子式: C21H23ClFN3O3
• 平均质量: 419.8770232
• 单一同位素质量: 419.14119751
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(OC)cccc1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: COc1ccccc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C21H23ClFN3O3/c1-29-19-5-3-2-4-15(19)12-25-20(27)11-18-21(28)24-8-9-26(18)13-14-6-7-16(22)17(23)10-14/h2-7,10,18H,8-9,11-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: APRDAVUWIOQXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.630346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1748602
• LogD (pH = 7.4): 2.293318
• Log P: 2.2950687
• 摩尔折射率: 108.7804 cm^3
• 极化性: 41.988796 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: 3.6
• LOG S: -2.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6