1-[(3-fluorophenyl)methyl]-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 769367
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H16FN3O3/c18-14-3-1-2-12(8-14)10-20-6-7-21(11-16(20)23)17(24)13-4-5-15(22)19-9-13/h1-5,8-9H,6-7,10-11H2,(H,19,22)
• InChIKey: WNTJLILQXTXHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.587013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09363535
• LogD (pH = 7.4): -0.09388183
• Log P: -0.093631774
• 摩尔折射率: 86.2203 cm^3
• 极化性: 32.008545 Å^3
• 极化表面积: 69.72 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: 1
• Log P: -0.69
• LOG S: -2.32
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3