[3-(2-methoxyethyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 621762
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: N1(CC(CO)(CCC1)CCOC)Cc1nc(ccc1)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C16H26N2O2/c1-14-5-3-6-15(17-14)11-18-9-4-7-16(12-18,13-19)8-10-20-2/h3,5-6,19H,4,7-13H2,1-2H3
• InChIKey: DKDDIIWOLZDOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyethyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-methoxyethyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]methanol
• Synonyms: {3-(2-methoxyethyl)-1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2675632
• LogD (pH = 7.4): 0.4249252
• Log P: 0.8733974
• Molar Refractivity: 80.5804 cm^3
• Polarizability: 31.71584 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: 0.55
• LOG S: 0.56
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6