2-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 460733
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1c(C(=O)O)cccn1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C17H16FN3O3/c18-12-4-1-3-11(9-12)15-16(22)20-7-8-21(15)10-14-13(17(23)24)5-2-6-19-14/h1-6,9,15H,7-8,10H2,(H,20,22)(H,23,24)
• InChIKey: XCGUPDYQTMVPQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.406239
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58091754
• LogD (pH = 7.4): -2.0708013
• Log P: 0.49421167
• 摩尔折射率: 84.5866 cm^3
• 极化性: 32.282875 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.05
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4