3-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}phenol

• ChemBase ID: 662923
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(C(=O)c2cnc(c3cc(O)ccc3)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)c1cccc(c1)O
• InChI: InChI=1S/C19H22N2O3/c1-24-13-14-4-3-9-21(12-14)19(23)16-7-8-18(20-11-16)15-5-2-6-17(22)10-15/h2,5-8,10-11,14,22H,3-4,9,12-13H2,1H3
• InChIKey: QXHBZHBPTXQBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}phenol
• IUPAC Traditional name: 3-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}phenol
• Synonyms: 3-(5-{[3-(methoxymethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.616787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2452986
• LogD (pH = 7.4): 2.243794
• Log P: 2.2464197
• Molar Refractivity: 92.7127 cm^3
• Polarizability: 36.67177 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -1.63
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4