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

• ChemBase ID: 409980
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: c1(c(onc1C)C)CN(Cc1cc(OCC(CN2CCC(CC2)O)O)ccc1)C
• Canonical SMILES: OC1CCN(CC1)CC(COc1cccc(c1)CN(Cc1c(C)noc1C)C)O
• InChI: InChI=1S/C22H33N3O4/c1-16-22(17(2)29-23-16)14-24(3)12-18-5-4-6-21(11-18)28-15-20(27)13-25-9-7-19(26)8-10-25/h4-6,11,19-20,26-27H,7-10,12-15H2,1-3H3
• InChIKey: LTBGUUZKZUXHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC Traditional name: 1-{3-[3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• Synonyms: 1-[3-(3-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045899
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8244917
• LogD (pH = 7.4): -0.4109411
• Log P: 0.88329047
• Molar Refractivity: 114.5656 cm^3
• Polarizability: 43.926388 Å^3
• Polar Surface Area: 82.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.66
• LOG S: -2.55
• Polar Surface Area: 82.2 Å^2
• Rotatable Bonds: 9