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

• ChemBase编号: 604559
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccccc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H26FN3O3/c1-29-18-8-7-17(19(23)13-18)15-26-12-11-25-22(28)20(26)14-21(27)24-10-9-16-5-3-2-4-6-16/h2-8,13,20H,9-12,14-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: DNPLFLSKIINGTM-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-phenylethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-phenylethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.253348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7515725
• LogD (pH = 7.4): 1.9759183
• Log P: 1.9796852
• 摩尔折射率: 108.7306 cm^3
• 极化性: 41.89502 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: 3.2
• LOG S: -2.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7