3-{[ethyl(oxan-2-ylmethyl)amino]methyl}pyridin-2-ol

• ChemBase ID: 743029
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: c1(c(nccc1)O)CN(CC1OCCCC1)CC
• Canonical SMILES: CCN(Cc1cccnc1O)CC1CCCCO1
• InChI: InChI=1S/C14H22N2O2/c1-2-16(11-13-7-3-4-9-18-13)10-12-6-5-8-15-14(12)17/h5-6,8,13H,2-4,7,9-11H2,1H3,(H,15,17)
• InChIKey: XBZQSFGUENNDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[ethyl(oxan-2-ylmethyl)amino]methyl}pyridin-2-ol
• IUPAC Traditional name: 3-{[ethyl(oxan-2-ylmethyl)amino]methyl}pyridin-2-ol
• Synonyms: 3-{[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.431448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79907024
• LogD (pH = 7.4): 0.9136331
• Log P: 2.056093
• Molar Refractivity: 72.3425 cm^3
• Polarizability: 28.096056 Å^3
• Polar Surface Area: 45.59 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: 2.35
• LOG S: -2.03
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5