1-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}piperidin-3-ol

• ChemBase ID: 706231
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: n1c(coc1C)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1coc(n1)C
• InChI: InChI=1S/C15H25N3O2/c1-12-16-13(11-20-12)9-17-7-4-14(5-8-17)18-6-2-3-15(19)10-18/h11,14-15,19H,2-10H2,1H3
• InChIKey: AJHBBYWHTMUWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}piperidin-3-ol
• Synonyms: 1'-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8270624
• LogD (pH = 7.4): -2.4477062
• Log P: -0.13666075
• Molar Refractivity: 78.1832 cm^3
• Polarizability: 30.544987 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.15
• LOG S: -0.1
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 3