6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 616649
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: n1c(N2CCN(Cc3cc(F)ccc3)CC2)cccc1C(=O)O
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C17H18FN3O2/c18-14-4-1-3-13(11-14)12-20-7-9-21(10-8-20)16-6-2-5-15(19-16)17(22)23/h1-6,11H,7-10,12H2,(H,22,23)
• InChIKey: QGGJCLJUELGKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}pyridine-2-carboxylic acid
• 别名: 6-[4-(3-fluorobenzyl)-1-piperazinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5906956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42099965
• LogD (pH = 7.4): 0.42493102
• Log P: 0.6332558
• 摩尔折射率: 86.4065 cm^3
• 极化性: 32.179813 Å^3
• 极化表面积: 56.67 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: 1.71
• LOG S: -2.96
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4