1-{1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 849824
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N1CCC(CC1)(C(=O)C)c1ccccc1)OC
• InChI: InChI=1S/C24H26N4O3/c1-17(29)24(18-8-5-4-6-9-18)12-14-28(15-13-24)23-26-19(16-25-27-23)22-20(30-2)10-7-11-21(22)31-3/h4-11,16H,12-15H2,1-3H3
• InChIKey: WYDZVAHYXYMYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• 摩尔折射率: 121.1798 cm^3
• 极化性: 46.621403 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.935663
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6670682
• LogD (pH = 7.4): 3.6670828
• Log P: 3.667083

Provided by Chembridge

• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.35