2-{1-[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 500025
• 分子式: C21H18ClFN6
• 平均质量: 408.8592232
• 单一同位素质量: 408.12655051
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(c2nc(c3cc(Cl)ccc3)cnn2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1nncc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H18ClFN6/c22-15-3-1-2-14(10-15)19-12-24-28-21(27-19)29-8-6-13(7-9-29)20-25-17-5-4-16(23)11-18(17)26-20/h1-5,10-13H,6-9H2,(H,25,26)
• InChIKey: IZANPNMCQQFWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-{1-[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]-4-piperidinyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.458876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.730542
• LogD (pH = 7.4): 4.2985296
• Log P: 4.315643
• 摩尔折射率: 111.893 cm^3
• 极化性: 43.568913 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -7.25
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3