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

• ChemBase编号: 412336
• 分子式: C22H25F2N3O3
• 平均质量: 417.4490064
• 单一同位素质量: 417.18639812
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(F)cc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C22H25F2N3O3/c1-30-18-7-4-16(19(24)12-18)14-27-11-10-26-22(29)20(27)13-21(28)25-9-8-15-2-5-17(23)6-3-15/h2-7,12,20H,8-11,13-14H2,1H3,(H,25,28)(H,26,29)
• InChIKey: NZDQFTYVUYQOJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.120681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8942736
• LogD (pH = 7.4): 2.1186187
• Log P: 2.1223872
• 摩尔折射率: 108.947 cm^3
• 极化性: 41.608078 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -2.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7