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

• ChemBase编号: 861756
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(nc(cnn1)c1ccccc1)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)c1nncc(n1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O/c27-21(15-17-7-3-1-4-8-17)19-11-13-26(14-12-19)22-24-20(16-23-25-22)18-9-5-2-6-10-18/h1-10,16,19,21,27H,11-15H2
• InChIKey: PJHYUULVLGRRSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[1-(5-phenyl-1,2,4-triazin-3-yl)piperidin-4-yl]ethan-1-ol
• IUPAC传统名: 2-phenyl-1-[1-(5-phenyl-1,2,4-triazin-3-yl)piperidin-4-yl]ethanol
• 别名: 2-phenyl-1-[1-(5-phenyl-1,2,4-triazin-3-yl)-4-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7413309
• LogD (pH = 7.4): 3.7414315
• Log P: 3.741433
• 摩尔折射率: 109.3045 cm^3
• 极化性: 42.08013 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.65
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5