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

• ChemBase编号: 388318
• 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(Cl)ccc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClFN3O3/c1-29-17-6-5-15(18(23)10-17)13-26-8-7-24-21(28)19(26)11-20(27)25-12-14-3-2-4-16(22)9-14/h2-6,9-10,19H,7-8,11-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: UQRHACBZEFKMEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.629431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0642772
• LogD (pH = 7.4): 2.29123
• Log P: 2.2950687
• 摩尔折射率: 108.7804 cm^3
• 极化性: 41.961224 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: 3.73
• LOG S: -2.61
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6