3-{[(2S,5R)-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}oxolan-2-yl]methyl}phenol

• ChemBase ID: 588878
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: O1[C@@H](CN(Cc2cnccc2)C)CC[C@H]1Cc1cc(O)ccc1
• Canonical SMILES: CN(Cc1cccnc1)C[C@H]1CC[C@H](O1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H24N2O2/c1-21(13-16-5-3-9-20-12-16)14-19-8-7-18(23-19)11-15-4-2-6-17(22)10-15/h2-6,9-10,12,18-19,22H,7-8,11,13-14H2,1H3/t18-,19+/m0/s1
• InChIKey: BHMNWLCOOBASOC-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S,5R)-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}oxolan-2-yl]methyl}phenol
• IUPAC Traditional name: 3-{[(2S,5R)-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}oxolan-2-yl]methyl}phenol
• Synonyms: 3-[((2S*,5R*)-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}tetrahydrofuran-2-yl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.054655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39407197
• LogD (pH = 7.4): 2.1601408
• Log P: 2.8848953
• Molar Refractivity: 91.7172 cm^3
• Polarizability: 35.7751 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: 2.58
• LOG S: -0.79
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6