6-[4-(3-fluorophenoxy)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 497129
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: n1c(N2CCC(Oc3cc(F)ccc3)CC2)cccc1C(=O)O
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C17H17FN2O3/c18-12-3-1-4-14(11-12)23-13-7-9-20(10-8-13)16-6-2-5-15(19-16)17(21)22/h1-6,11,13H,7-10H2,(H,21,22)
• InChIKey: KOFVKJZPVDSQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-fluorophenoxy)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[4-(3-fluorophenoxy)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-[4-(3-fluorophenoxy)-1-piperidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.727429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2509474
• LogD (pH = 7.4): 0.7048272
• Log P: 1.2663866
• 摩尔折射率: 83.728 cm^3
• 极化性: 31.364862 Å^3

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.63