4-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 433519
• 分子式: C20H17F2N5O
• 平均质量: 381.3786864
• 单一同位素质量: 381.14011663
• SMILES: c1(N2CC(=O)N(Cc3cc(F)ccc3)CC2)nc(c2cc(F)ccc2)cnn1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)c1nncc(n1)c1cccc(c1)F
• InChI: InChI=1S/C20H17F2N5O/c21-16-5-1-3-14(9-16)12-26-7-8-27(13-19(26)28)20-24-18(11-23-25-20)15-4-2-6-17(22)10-15/h1-6,9-11H,7-8,12-13H2
• InChIKey: ICKBQHBYNNRCOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.406668
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.846554
• LogD (pH = 7.4): 2.846615
• Log P: 2.846616
• 摩尔折射率: 102.501 cm^3
• 极化性: 38.367367 Å^3
• 极化表面积: 62.22 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: 2.96
• LOG S: -3.99
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4