3-[4-(pyridin-4-yl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

• ChemBase编号: 604825
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(nc(c2cc(c(c(c2)OC)OC)OC)cnn1)N1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H25N5O3/c1-28-19-12-17(13-20(29-2)21(19)30-3)18-14-24-26-22(25-18)27-10-6-16(7-11-27)15-4-8-23-9-5-15/h4-5,8-9,12-14,16H,6-7,10-11H2,1-3H3
• InChIKey: PQVZWKCRDXCVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-4-yl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• IUPAC传统名: 3-[4-(pyridin-4-yl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• 别名: 3-[4-(4-pyridinyl)-1-piperidinyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.1821585
• LogD (pH = 7.4): 2.4646451
• Log P: 2.470374
• 摩尔折射率: 115.7427 cm^3
• 极化性: 44.39911 Å^3
• 极化表面积: 82.49 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: 7
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.67
• 极化表面积: 82.49 Å^2
• 可自由旋转的化学键: 3