2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 712404
• 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)Cc1c(Cl)cccc1F
• Canonical SMILES: COc1ccccc1CNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H23ClFN3O3/c1-29-19-8-3-2-5-14(19)12-25-20(27)11-18-21(28)24-9-10-26(18)13-15-16(22)6-4-7-17(15)23/h2-8,18H,9-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: LAKGRWKDTSMOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.632316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2088902
• LogD (pH = 7.4): 2.2938623
• Log P: 2.2950687
• 摩尔折射率: 108.7804 cm^3
• 极化性: 41.970314 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: -2.42
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6