6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 359015
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C18H18FN5O2/c1-11-21-18-20-10-14(17(26)24(18)22-11)16(25)23-9-3-2-4-15(23)12-5-7-13(19)8-6-12/h5-8,10,15H,2-4,9H2,1H3,(H,20,21,22)
• InChIKey: DHAFGPQKMVEBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.967248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.929203
• LogD (pH = 7.4): 2.9280849
• Log P: 2.9292188
• 摩尔折射率: 95.1765 cm^3
• 极化性: 34.630035 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.98
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2