2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]acetamide

• ChemBase编号: 317804
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1cnccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCOc1cccnc1
• InChI: InChI=1S/C20H23FN4O3/c21-16-4-1-3-15(11-16)14-25-9-7-24-20(27)18(25)12-19(26)23-8-10-28-17-5-2-6-22-13-17/h1-6,11,13,18H,7-10,12,14H2,(H,23,26)(H,24,27)
• InChIKey: BXYJFLZOFIAJRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinyloxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.1322775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03017085
• LogD (pH = 7.4): 0.5374917
• Log P: 0.5505993
• 摩尔折射率: 101.2951 cm^3
• 极化性: 39.19087 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -1.56
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8