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

• ChemBase编号: 459464
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: N1(c2cc(C(=O)O)ccn2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H19FN2O3/c19-15-3-5-16(6-4-15)24-12-13-2-1-9-21(11-13)17-10-14(18(22)23)7-8-20-17/h3-8,10,13H,1-2,9,11-12H2,(H,22,23)
• InChIKey: BOEGLJXFDNZLHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyridine-4-carboxylic acid
• 别名: 2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 0.89188814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7140887
• LogD (pH = 7.4): 1.3227763
• Log P: 1.7223727
• 摩尔折射率: 88.8192 cm^3
• 极化性: 33.190228 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.65
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5