5-(3-fluorophenyl)-3-[4-(piperidin-1-yl)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 313888
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C19H24FN5/c20-16-6-4-5-15(13-16)18-14-21-23-19(22-18)25-11-7-17(8-12-25)24-9-2-1-3-10-24/h4-6,13-14,17H,1-3,7-12H2
• InChIKey: JAKOJMHCYSVSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-3-[4-(piperidin-1-yl)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(3-fluorophenyl)-3-[4-(piperidin-1-yl)piperidin-1-yl]-1,2,4-triazine
• 别名: 1'-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46128497
• LogD (pH = 7.4): 0.8644531
• Log P: 2.9097452
• 摩尔折射率: 99.5339 cm^3
• 极化性: 37.883213 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 3.22
• LOG S: -3.89
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3