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

• ChemBase ID: 690379
• Molecular Formular: C17H17ClN2O3
• Molecular Mass: 332.78148
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-chlorophenoxy)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[4-(4-chlorophenoxy)piperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-[4-(4-chlorophenoxy)-1-piperidinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.727429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.71229
• LogD (pH = 7.4): 1.1661699
• Log P: 1.7277293
• Molar Refractivity: 88.3164 cm^3
• Polarizability: 33.547146 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -4.25
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4