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

• ChemBase编号: 840724
• 分子式: C18H21FN4OS
• 平均质量: 360.4489432
• 单一同位素质量: 360.14201053
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)SCC)CC1)Cc1c(F)cccc1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(C(=O)C1)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN4OS/c1-2-25-18-20-9-14(10-21-18)11-22-7-8-23(17(24)13-22)12-15-5-3-4-6-16(15)19/h3-6,9-10H,2,7-8,11-13H2,1H3
• InChIKey: BBCLEWALWFTMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-[(2-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-{[2-(ethylthio)pyrimidin-5-yl]methyl}-1-(2-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): 2.3052113
• LogD (pH = 7.4): 2.364399
• Log P: 2.3652084
• 摩尔折射率: 99.3279 cm^3
• 极化性: 37.608253 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6