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

• ChemBase编号: 793754
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: N1(C(=O)c2c(c3ncn[nH]3)cccc2)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccccc1c1[nH]ncn1
• InChI: InChI=1S/C20H18FN5O2/c21-15-5-3-4-14(10-15)11-25-8-9-26(12-18(25)27)20(28)17-7-2-1-6-16(17)19-22-13-23-24-19/h1-7,10,13H,8-9,11-12H2,(H,22,23,24)
• InChIKey: OYFTTXQVGFQDAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.120502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7266302
• LogD (pH = 7.4): 1.6540651
• Log P: 1.7277157
• 摩尔折射率: 113.4531 cm^3
• 极化性: 38.327866 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 2.68
• LOG S: -3.29
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4