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

• ChemBase编号: 574902
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(nc(c2cc(c(cc2)OC)F)cnn1)N1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H20FN5O/c1-27-19-3-2-16(12-17(19)21)18-13-23-25-20(24-18)26-10-6-15(7-11-26)14-4-8-22-9-5-14/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3
• InChIKey: DQLROQQOULRRQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6401913
• LogD (pH = 7.4): 2.9226894
• Log P: 2.9284184
• 摩尔折射率: 103.0327 cm^3
• 极化性: 39.011967 Å^3
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.78
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 3