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

• ChemBase编号: 690379
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: n1c(N2CCC(CC2)Oc2ccc(Cl)cc2)cccc1C(=O)O
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C17H17ClN2O3/c18-12-4-6-13(7-5-12)23-14-8-10-20(11-9-14)16-3-1-2-15(19-16)17(21)22/h1-7,14H,8-11H2,(H,21,22)
• InChIKey: BOTOLFVQYBECNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.727429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.71229
• LogD (pH = 7.4): 1.1661699
• Log P: 1.7277293
• 摩尔折射率: 88.3164 cm^3
• 极化性: 33.547146 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.25
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4