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

• ChemBase ID: 640547
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: n1c(N2CC(COc3cc(OC)ccc3)CCC2)cccc1C(=O)O
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-24-15-6-2-7-16(11-15)25-13-14-5-4-10-21(12-14)18-9-3-8-17(20-18)19(22)23/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3,(H,22,23)
• InChIKey: ADPSWGCDSWRJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7273976
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4532163
• LogD (pH = 7.4): 0.9058964
• Log P: 1.4687153
• Molar Refractivity: 94.694 cm^3
• Polarizability: 36.026203 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -3.91
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6