4-[(5-ethylpyridin-2-yl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 851251
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(=O)CN(Cc2ncc(cc2)CC)CC1)Cc1c(F)cccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(C(=O)C1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN3O/c1-2-15-7-8-17(21-11-15)13-22-9-10-23(19(24)14-22)12-16-5-3-4-6-18(16)20/h3-8,11H,2,9-10,12-14H2,1H3
• InChIKey: PPYDNZHFQOTETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylpyridin-2-yl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(5-ethylpyridin-2-yl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(5-ethylpyridin-2-yl)methyl]-1-(2-fluorobenzyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.425534
• LogD (pH = 7.4): 2.5486553
• Log P: 2.5504751
• 摩尔折射率: 92.124 cm^3
• 极化性: 35.33009 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.12
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5