N-[(2,3-difluorophenyl)methyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 389538
• 分子式: C21H23F2N3O3
• 平均质量: 403.4224264
• 单一同位素质量: 403.17074805
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(F)ccc1)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C21H23F2N3O3/c1-29-18-8-3-2-5-15(18)13-26-10-9-24-21(28)17(26)11-19(27)25-12-14-6-4-7-16(22)20(14)23/h2-8,17H,9-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: AOOSNOOWEIRZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)methyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(2,3-difluorophenyl)methyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2,3-difluorobenzyl)-2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.743044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2172074
• LogD (pH = 7.4): 1.8168343
• Log P: 1.8337259
• 摩尔折射率: 104.192 cm^3
• 极化性: 39.774055 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: 2.96
• LOG S: -2.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6