{1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 624969
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(nc(c2c(cc(cc2)OC)OC)cnn1)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H25N5O3/c1-29-16-6-7-17(20(13-16)30-2)19-14-24-26-22(25-19)27-11-8-15(9-12-27)21(28)18-5-3-4-10-23-18/h3-7,10,13-15,21,28H,8-9,11-12H2,1-2H3
• InChIKey: CJVOZOVZHUMMMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]-4-piperidinyl}(2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.1040072
• LogD (pH = 7.4): 2.1527562
• Log P: 2.1534178
• 摩尔折射率: 114.8719 cm^3
• 极化性: 44.416573 Å^3
• 极化表面积: 93.49 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: 1
• Log P: 1.37
• LOG S: -4.48
• 极化表面积: 93.49 Å^2
• 可自由旋转的化学键: 4