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

• ChemBase ID: 614316
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: n1c(N2CCC(CC2)OCc2ccccc2)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C18H20N2O3/c21-18(22)16-7-4-8-17(19-16)20-11-9-15(10-12-20)23-13-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,21,22)
• InChIKey: YMYLPYMAMZRDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7274296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1416917
• LogD (pH = 7.4): 0.5955757
• Log P: 1.1571308
• Molar Refractivity: 88.6155 cm^3
• Polarizability: 33.506855 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.48
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5