5-(2,6-dimethoxyphenyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 837805
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)c1nncc(n1)c1c(OC)cccc1OC
• InChI: InChI=1S/C23H26N4O4/c1-28-16-7-9-17(10-8-16)31-18-11-13-27(14-12-18)23-25-19(15-24-26-23)22-20(29-2)5-4-6-21(22)30-3/h4-10,15,18H,11-14H2,1-3H3
• InChIKey: ZNIBKVRMTOJBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]-1,2,4-triazine
• 别名: 5-(2,6-dimethoxyphenyl)-3-[4-(4-methoxyphenoxy)-1-piperidinyl]-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): 3.069054
• LogD (pH = 7.4): 3.0690682
• Log P: 3.0690684
• 摩尔折射率: 119.0982 cm^3
• 极化性: 46.058865 Å^3
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.47
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 4