1-[(2,3-dimethoxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 520820
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COc1cccc(c1OC)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H26N2O3/c1-15-7-8-18(21-13-15)20(23)9-11-22(12-10-20)14-16-5-4-6-17(24-2)19(16)25-3/h4-8,13,23H,9-12,14H2,1-3H3
• InChIKey: HXFPGEQNRMKSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dimethoxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[(2,3-dimethoxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-(2,3-dimethoxybenzyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.399262
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.055307426
• LogD (pH = 7.4): 1.7699503
• Log P: 2.2472007
• Molar Refractivity: 98.2659 cm^3
• Polarizability: 38.282997 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -1.49
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5