4-[(2-ethylpyrimidin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 403073
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: N1(C(=O)CN(Cc2nc(ncc2)CC)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O/c1-2-17-20-8-7-16(21-17)12-22-9-10-23(18(24)13-22)11-14-3-5-15(19)6-4-14/h3-8H,2,9-13H2,1H3
• InChIKey: RGKYVGJGHFGMDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethylpyrimidin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2-ethylpyrimidin-4-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(2-ethylpyrimidin-4-yl)methyl]-1-(4-fluorobenzyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1456687
• LogD (pH = 7.4): 2.1968179
• Log P: 2.1975105
• 摩尔折射率: 90.5543 cm^3
• 极化性: 34.45342 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5