2-{[3-(3-methylphenoxymethyl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 532711
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(c(CN2CC(COc3cc(ccc3)C)CCC2)nccc1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-15-5-2-7-17(11-15)25-14-16-6-4-10-22(12-16)13-19-18(20(23)24)8-3-9-21-19/h2-3,5,7-9,11,16H,4,6,10,12-14H2,1H3,(H,23,24)
• InChIKey: OHHGUUSFNYBROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1517026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38925368
• LogD (pH = 7.4): 0.26022384
• Log P: 0.3871818
• Molar Refractivity: 96.9224 cm^3
• Polarizability: 37.47617 Å^3
• Polar Surface Area: 62.66 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: 1.11
• LOG S: -2.63
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6