1-{1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 599553
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-17-8-6-7-11-20(17)21-16-24-26-22(25-21)27-14-12-23(13-15-27,18(2)28)19-9-4-3-5-10-19/h3-11,16H,12-15H2,1-2H3
• InChIKey: MIIUBIXSXCBQOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935663
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4957447
• LogD (pH = 7.4): 4.495846
• Log P: 4.4958467
• 摩尔折射率: 113.2946 cm^3
• 极化性: 43.37322 Å^3
• 极化表面积: 58.98 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: 3.4
• LOG S: -4.84
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4