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

• ChemBase编号: 696294
• 分子式: C21H25FN4O3
• 平均质量: 400.4466032
• 单一同位素质量: 400.1910689
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cnccc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCc1cccnc1
• InChI: InChI=1S/C21H25FN4O3/c1-29-17-5-4-16(18(22)11-17)14-26-10-9-25-21(28)19(26)12-20(27)24-8-6-15-3-2-7-23-13-15/h2-5,7,11,13,19H,6,8-10,12,14H2,1H3,(H,24,27)(H,25,28)
• InChIKey: LQBQVJNJVLAZEH-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-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.080592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44300672
• LogD (pH = 7.4): 0.756938
• Log P: 0.7620128
• 摩尔折射率: 106.5737 cm^3
• 极化性: 41.01994 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: 1.7
• LOG S: -1.72
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7