2-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 394698
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(N2CC(N(Cc3ccc(F)cc3)CC2)CCO)c(C(=O)O)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)c1ncccc1C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c20-15-5-3-14(4-6-15)12-22-9-10-23(13-16(22)7-11-24)18-17(19(25)26)2-1-8-21-18/h1-6,8,16,24H,7,9-13H2,(H,25,26)
• InChIKey: WTTOPPBZQDORED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carboxylic acid
• 别名: 2-[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.2360833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4617349
• LogD (pH = 7.4): -0.5532093
• Log P: -0.33330575
• 摩尔折射率: 97.6064 cm^3
• 极化性: 36.494648 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.75
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6