5-(4-fluorophenyl)-3-[4-(3-methoxypropyl)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 535947
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)c1nncc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-24-12-2-3-14-8-10-23(11-9-14)18-21-17(13-20-22-18)15-4-6-16(19)7-5-15/h4-7,13-14H,2-3,8-12H2,1H3
• InChIKey: YUENHOSMYOVDQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2654293
• LogD (pH = 7.4): 3.265542
• Log P: 3.2655435
• 摩尔折射率: 94.5133 cm^3
• 极化性: 35.933395 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.6
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5