[3-(2-methoxyethyl)-1-(pyridine-4-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 612310
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N1(C(=O)c2ccncc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C15H22N2O3/c1-20-10-6-15(12-18)5-2-9-17(11-15)14(19)13-3-7-16-8-4-13/h3-4,7-8,18H,2,5-6,9-12H2,1H3
• InChIKey: QOBXEWVYUBAXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyethyl)-1-(pyridine-4-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-methoxyethyl)-1-(pyridine-4-carbonyl)piperidin-3-yl]methanol
• Synonyms: [1-isonicotinoyl-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.014286135
• LogD (pH = 7.4): 0.017114798
• Log P: 0.017151019
• Molar Refractivity: 76.8402 cm^3
• Polarizability: 29.437654 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.0
• LOG S: -1.69
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5