3-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethyl)piperazin-2-one

• ChemBase编号: 449307
• 分子式: C14H15FN4O
• 平均质量: 274.2935032
• 单一同位素质量: 274.12298934
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)Cc1ncc[nH]1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)Cc1ncc[nH]1
• InChI: InChI=1S/C14H15FN4O/c15-11-3-1-10(2-4-11)13-14(20)18-7-8-19(13)9-12-16-5-6-17-12/h1-6,13H,7-9H2,(H,16,17)(H,18,20)
• InChIKey: VVFREQKLTJQPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethyl)piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.496657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.034252826
• LogD (pH = 7.4): 0.64630836
• Log P: 0.67166215
• 摩尔折射率: 72.2913 cm^3
• 极化性: 27.631762 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.2
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3