1-(2-hydroxy-3-{4-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxyphenoxy}propyl)piperidin-4-ol

• ChemBase ID: 646266
• Molecular Formular: C19H30N2O5
• Molecular Mass: 366.4519
• Monoisotopic Mass: 366.21547207
• SMILES: N1(CC(C1)O)Cc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN1CC(C1)O
• InChI: InChI=1S/C19H30N2O5/c1-25-19-8-14(9-21-10-16(23)11-21)2-3-18(19)26-13-17(24)12-20-6-4-15(22)5-7-20/h2-3,8,15-17,22-24H,4-7,9-13H2,1H3
• InChIKey: DIAFMCNSNKUJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-3-{4-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxyphenoxy}propyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-hydroxy-3-{4-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxyphenoxy}propyl)piperidin-4-ol
• Synonyms: 1-(2-hydroxy-3-{4-[(3-hydroxyazetidin-1-yl)methyl]-2-methoxyphenoxy}propyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.97416
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.7668164
• LogD (pH = 7.4): -1.3643878
• Log P: -0.49619067
• Molar Refractivity: 99.2265 cm^3
• Polarizability: 39.092403 Å^3
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.27
• LOG S: -0.63
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 8