2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 453832
• 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)NCCc1ccc(cc1)O)Cc1cc(c(cc1)F)F
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H23F2N3O3/c22-17-6-3-15(11-18(17)23)13-26-10-9-25-21(29)19(26)12-20(28)24-8-7-14-1-4-16(27)5-2-14/h1-6,11,19,27H,7-10,12-13H2,(H,24,28)(H,25,29)
• InChIKey: BEPKIWRFXCYVPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.5043745
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8011487
• LogD (pH = 7.4): 1.9703912
• Log P: 1.976493
• 摩尔折射率: 104.4647 cm^3
• 极化性: 39.70746 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 2.54
• LOG S: -2.55
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7