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

• ChemBase编号: 685728
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N1CCCC(C1)C(=O)CCc1ccccc1)OC
• InChI: InChI=1S/C25H28N4O3/c1-31-22-11-6-12-23(32-2)24(22)20-16-26-28-25(27-20)29-15-7-10-19(17-29)21(30)14-13-18-8-4-3-5-9-18/h3-6,8-9,11-12,16,19H,7,10,13-15,17H2,1-2H3
• InChIKey: NPORQNSMEKZNPJ-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]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.518837
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.412065
• LogD (pH = 7.4): 4.4120803
• Log P: 4.412081
• 摩尔折射率: 125.7527 cm^3
• 极化性: 48.46653 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.67
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 6