1-{1-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 328562
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nncc(n1)c1ccccc1F)CCc1ccccc1
• InChI: InChI=1S/C23H23FN4O/c24-20-11-5-4-10-19(20)21-15-25-27-23(26-21)28-14-6-9-18(16-28)22(29)13-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,15,18H,6,9,12-14,16H2
• InChIKey: GKDSMPYYULUZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.503416
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8700995
• LogD (pH = 7.4): 4.870125
• Log P: 4.8701253
• 摩尔折射率: 113.0427 cm^3
• 极化性: 43.075287 Å^3
• 极化表面积: 58.98 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: 4.5
• LOG S: -5.89
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6