N-ethyl-N-[(4-fluorophenyl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 343857
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(Cc1ccc(F)cc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O2/c1-2-25(14-16-6-8-17(22)9-7-16)20(27)13-19-21(28)24-11-12-26(19)15-18-5-3-4-10-23-18/h3-10,19H,2,11-15H2,1H3,(H,24,28)
• InChIKey: OOIVHWQKZXIUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(4-fluorophenyl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-ethyl-N-[(4-fluorophenyl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-ethyl-N-(4-fluorobenzyl)-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 0.11
• LOG S: -2.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 104.4786 cm^3
• 极化性: 40.317997 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.603731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.111205
• LogD (pH = 7.4): 1.2901455
• Log P: 1.2929788