5-(3,4-dimethoxyphenyl)-3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 464502
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: c1(C(=O)C2CN(c3nc(c4cc(c(cc4)OC)OC)cnn3)CCC2)n(ccn1)C
• Canonical SMILES: COc1cc(ccc1OC)c1cnnc(n1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H24N6O3/c1-26-10-8-22-20(26)19(28)15-5-4-9-27(13-15)21-24-16(12-23-25-21)14-6-7-17(29-2)18(11-14)30-3/h6-8,10-12,15H,4-5,9,13H2,1-3H3
• InChIKey: OLIRAVVLHXAYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethoxyphenyl)-3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(3,4-dimethoxyphenyl)-3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-1,2,4-triazine
• 别名: {1-[5-(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.547464
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.0243642
• LogD (pH = 7.4): 2.0403285
• Log P: 2.0405366
• 摩尔折射率: 114.0245 cm^3
• 极化性: 43.345577 Å^3
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.73
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 4