4-(4-fluorophenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-one

• ChemBase编号: 786161
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(N2CCN(C(=O)CCCc3ccc(F)cc3)CC2)ncccn1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CCCc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O/c19-16-7-5-15(6-8-16)3-1-4-17(24)22-11-13-23(14-12-22)18-20-9-2-10-21-18/h2,5-10H,1,3-4,11-14H2
• InChIKey: ZPCQKBYVIODTIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-one
• 别名: 2-{4-[4-(4-fluorophenyl)butanoyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7746387
• LogD (pH = 7.4): 2.7767315
• Log P: 2.7767584
• 摩尔折射率: 91.5585 cm^3
• 极化性: 34.155357 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: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -4.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5