N-(2-fluoro-5-methylphenyl)-4-oxo-4-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]butanamide

• ChemBase编号: 830207
• 分子式: C18H21FN6O2
• 平均质量: 372.3967432
• 单一同位素质量: 372.17100216
• SMILES: c1(N2CCN(C(=O)CCC(=O)Nc3c(ccc(c3)C)F)CC2)ncncn1
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCC(=O)N1CCN(CC1)c1ncncn1
• InChI: InChI=1S/C18H21FN6O2/c1-13-2-3-14(19)15(10-13)23-16(26)4-5-17(27)24-6-8-25(9-7-24)18-21-11-20-12-22-18/h2-3,10-12H,4-9H2,1H3,(H,23,26)
• InChIKey: GALXZUPTWJJYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-4-oxo-4-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]butanamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-4-oxo-4-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]butanamide
• 别名: N-(2-fluoro-5-methylphenyl)-4-oxo-4-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 11.958689
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6314532
• LogD (pH = 7.4): 1.6318473
• Log P: 1.6318638
• 摩尔折射率: 101.6457 cm^3
• 极化性: 36.322685 Å^3
• 极化表面积: 91.32 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.91
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5