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

• ChemBase编号: 651613
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c1(N2CC(N(Cc3cc(c(cc3)F)F)CC2)CCO)c(C(=O)O)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ncccc1C(=O)O
• InChI: InChI=1S/C19H21F2N3O3/c20-16-4-3-13(10-17(16)21)11-23-7-8-24(12-14(23)5-9-25)18-15(19(26)27)2-1-6-22-18/h1-4,6,10,14,25H,5,7-9,11-12H2,(H,26,27)
• InChIKey: FHGNONBUNYMZFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2480745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.011776265
• LogD (pH = 7.4): -0.45156547
• Log P: 0.1036438
• 摩尔折射率: 97.8228 cm^3
• 极化性: 36.232914 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: 1.05
• LOG S: -2.85
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6