N-[(5-ethylpyridin-2-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 430773
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(cc1)CC)Cc1c(F)cccc1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C21H25FN4O2/c1-2-15-7-8-17(24-12-15)13-25-20(27)11-19-21(28)23-9-10-26(19)14-16-5-3-4-6-18(16)22/h3-8,12,19H,2,9-11,13-14H2,1H3,(H,23,28)(H,25,27)
• InChIKey: IJLSELRFCYKVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.243913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2401217
• LogD (pH = 7.4): 1.6619812
• Log P: 1.6704848
• 摩尔折射率: 104.4755 cm^3
• 极化性: 40.24206 Å^3
• 极化表面积: 74.33 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: 2.49
• LOG S: -2.53
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6