1-(1-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 667486
• 分子式: C20H24F3N5O
• 平均质量: 407.4326696
• 单一同位素质量: 407.19329507
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)c1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N5O/c21-20(22,23)15-3-1-14(2-4-15)18-13-24-26-19(25-18)28-9-5-16(6-10-28)27-11-7-17(29)8-12-27/h1-4,13,16-17,29H,5-12H2
• InChIKey: YAAHCGNOTWUZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0421263
• LogD (pH = 7.4): 0.5899236
• Log P: 2.1125853
• 摩尔折射率: 106.8735 cm^3
• 极化性: 39.847126 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.92
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3