3-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine

• ChemBase编号: 459970
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1OCC1CCCN(C1)c1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C22H23FN4O/c1-16-7-2-3-9-18(16)20-13-24-26-22(25-20)27-12-6-8-17(14-27)15-28-21-11-5-4-10-19(21)23/h2-5,7,9-11,13,17H,6,8,12,14-15H2,1H3
• InChIKey: GUIWMNQNPKYIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• IUPAC传统名: 3-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• 别名: 3-{3-[(2-fluorophenoxy)methyl]-1-piperidinyl}-5-(2-methylphenyl)-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): 4.7002616
• LogD (pH = 7.4): 4.7003617
• Log P: 4.700363
• 摩尔折射率: 109.6854 cm^3
• 极化性: 41.75351 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -6.25
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5