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

• ChemBase编号: 625389
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C22H21FN4O/c1-16(28)22(17-7-3-2-4-8-17)11-13-27(14-12-22)21-25-20(15-24-26-21)18-9-5-6-10-19(18)23/h2-10,15H,11-14H2,1H3
• InChIKey: ODISJDRAFLDIBP-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]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935663
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.125103
• LogD (pH = 7.4): 4.1251273
• Log P: 4.1251273
• 摩尔折射率: 108.4698 cm^3
• 极化性: 41.230846 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.74
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4