6-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 315579
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: N1(C(=O)CN(c2ncc(C(=O)O)cc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C17H16FN3O3/c18-14-3-1-2-12(8-14)10-21-7-6-20(11-16(21)22)15-5-4-13(9-19-15)17(23)24/h1-5,8-9H,6-7,10-11H2,(H,23,24)
• InChIKey: BPCUMMHRTQIRNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylic acid
• 别名: 6-[4-(3-fluorobenzyl)-3-oxo-1-piperazinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9777567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21444139
• LogD (pH = 7.4): -0.81158334
• Log P: 0.28163972
• 摩尔折射率: 86.4596 cm^3
• 极化性: 31.918253 Å^3
• 极化表面积: 73.74 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: 1.07
• LOG S: -2.52
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4