3-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)benzoyl]piperazin-2-one

• ChemBase编号: 781479
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C20H17FN4O2/c21-16-6-4-13(5-7-16)17-19(26)24-10-11-25(17)20(27)15-3-1-2-14(12-15)18-22-8-9-23-18/h1-9,12,17H,10-11H2,(H,22,23)(H,24,26)
• InChIKey: DRERCZURSGALFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.491868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3155847
• LogD (pH = 7.4): 1.9513617
• Log P: 1.9798616
• 摩尔折射率: 108.395 cm^3
• 极化性: 37.34618 Å^3
• 极化表面积: 78.09 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: 0.14
• LOG S: -3.29
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3