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

• ChemBase ID: 345110
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: N1(c2ncc(C(=O)O)cc2)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-24-16-5-2-6-17(10-16)25-13-14-4-3-9-21(12-14)18-8-7-15(11-20-18)19(22)23/h2,5-8,10-11,14H,3-4,9,12-13H2,1H3,(H,22,23)
• InChIKey: YGHXNXFVZAKTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -4.3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.3964655
• LogD (pH = 7.4): 0.43942297
• Log P: 1.4509299
• Molar Refractivity: 95.066 cm^3
• Polarizability: 36.019554 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 1.9780489
• H Acceptors: 6