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

• ChemBase ID: 543681
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: n1c(N2CC(COc3cc(ccc3)C)CCC2)cccc1C(=O)O
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-14-5-2-7-16(11-14)24-13-15-6-4-10-21(12-15)18-9-3-8-17(20-18)19(22)23/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3,(H,22,23)
• InChIKey: NGAPYRYUFFMGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7273974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.124309
• LogD (pH = 7.4): 1.576989
• Log P: 2.139808
• Molar Refractivity: 93.272 cm^3
• Polarizability: 35.259533 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: 3.26
• LOG S: -4.36
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5