1-[(2-fluorophenyl)methyl]-4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 509105
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)C(C)C)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1F)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H23FN4O/c1-14(2)19-21-9-15(10-22-19)11-23-7-8-24(18(25)13-23)12-16-5-3-4-6-17(16)20/h3-6,9-10,14H,7-8,11-13H2,1-2H3
• InChIKey: ROLJWUBGPUGVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-[(2-isopropylpyrimidin-5-yl)methyl]piperazin-2-one
• 别名: 1-(2-fluorobenzyl)-4-[(2-isopropylpyrimidin-5-yl)methyl]piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4339077
• LogD (pH = 7.4): 2.5729666
• Log P: 2.5750616
• 摩尔折射率: 95.651 cm^3
• 极化性: 36.289692 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: 1.25
• LOG S: -2.76
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5