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

• ChemBase编号: 394625
• 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)NCc1cc(OC)ccc1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: COc1cccc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C21H23ClFN3O3/c1-29-16-4-2-3-14(9-16)12-25-20(27)11-19-21(28)24-7-8-26(19)13-15-5-6-17(22)18(23)10-15/h2-6,9-10,19H,7-8,11-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: GFTMYAOBFDNUMP-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-[(3-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methoxyphenyl)methyl]acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.634671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.170646
• LogD (pH = 7.4): 2.2932475
• Log P: 2.2950687
• 摩尔折射率: 108.7804 cm^3
• 极化性: 41.98859 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: -2.57
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6