1-(2-methoxybenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 698321
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C(=O)(c1c(OC)cccc1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H22N2O3/c1-14-7-8-17(20-13-14)19(23)9-11-21(12-10-19)18(22)15-5-3-4-6-16(15)24-2/h3-8,13,23H,9-12H2,1-2H3
• InChIKey: KWJGAJXKNGAISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxybenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-methoxybenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-(2-methoxybenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6428777
• LogD (pH = 7.4): 1.7597343
• Log P: 1.7614677
• Molar Refractivity: 92.1318 cm^3
• Polarizability: 35.235638 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.45
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3