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

• ChemBase编号: 434288
• 分子式: C20H18F2N4O
• 平均质量: 368.3799264
• 单一同位素质量: 368.14486766
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)c1nncc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C20H18F2N4O/c21-15-3-1-14(2-4-15)19-13-23-25-20(24-19)26-11-9-18(10-12-26)27-17-7-5-16(22)6-8-17/h1-8,13,18H,9-12H2
• InChIKey: RORJEPUKDTYCMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8273726
• LogD (pH = 7.4): 3.8274846
• Log P: 3.827486
• 摩尔折射率: 100.1414 cm^3
• 极化性: 37.816875 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.7
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4