5-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase编号: 824908
• 分子式: C17H18FN5
• 平均质量: 311.3567232
• 单一同位素质量: 311.15462382
• SMILES: c1(N2CCN(Cc3cc4c([nH]cc4)cc3)CC2)ncc(cn1)F
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H18FN5/c18-15-10-20-17(21-11-15)23-7-5-22(6-8-23)12-13-1-2-16-14(9-13)3-4-19-16/h1-4,9-11,19H,5-8,12H2
• InChIKey: PTBUGSBJRUOXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole
• 别名: 5-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.408474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64153713
• LogD (pH = 7.4): 2.2857902
• Log P: 2.649622
• 摩尔折射率: 89.0625 cm^3
• 极化性: 34.125954 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.97
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3