3-(2-chloro-4-fluorophenyl)-1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]urea

• ChemBase编号: 705975
• 分子式: C16H24ClFN4O
• 平均质量: 342.8393632
• 单一同位素质量: 342.16226731
• SMILES: N1(C(CNC(=O)Nc2c(cc(cc2)F)Cl)(C)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(CNC(=O)Nc1ccc(cc1Cl)F)(C)C
• InChI: InChI=1S/C16H24ClFN4O/c1-16(2,22-8-6-21(3)7-9-22)11-19-15(23)20-14-5-4-12(18)10-13(14)17/h4-5,10H,6-9,11H2,1-3H3,(H2,19,20,23)
• InChIKey: XUDHZASYDOKCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-4-fluorophenyl)-1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]urea
• IUPAC传统名: 3-(2-chloro-4-fluorophenyl)-1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]urea
• 别名: N-(2-chloro-4-fluorophenyl)-N'-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.331262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3134317
• LogD (pH = 7.4): 1.4585876
• Log P: 2.4107492
• 摩尔折射率: 92.6418 cm^3
• 极化性: 34.977226 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.24
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4