5-methoxy-2-{[2-(2-phenylethyl)piperidin-1-yl]methyl}pyridin-4-ol

• ChemBase ID: 489747
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1(Cc2ncc(c(c2)O)OC)C(CCc2ccccc2)CCCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C20H26N2O2/c1-24-20-14-21-17(13-19(20)23)15-22-12-6-5-9-18(22)11-10-16-7-3-2-4-8-16/h2-4,7-8,13-14,18H,5-6,9-12,15H2,1H3,(H,21,23)
• InChIKey: TXMVBEYTZPCSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-{[2-(2-phenylethyl)piperidin-1-yl]methyl}pyridin-4-ol
• IUPAC Traditional name: 5-methoxy-2-{[2-(2-phenylethyl)piperidin-1-yl]methyl}pyridin-4-ol
• Synonyms: 5-methoxy-2-{[2-(2-phenylethyl)-1-piperidinyl]methyl}-4-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.411689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5846783
• LogD (pH = 7.4): 3.263064
• Log P: 3.6850417
• Molar Refractivity: 96.1465 cm^3
• Polarizability: 37.606735 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -2.18
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6