1-(4-ethoxypyrimidin-2-yl)-4-phenylpiperidin-4-ol

• ChemBase ID: 554764
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1c(N2CCC(CC2)(c2ccccc2)O)nccc1OCC
• Canonical SMILES: CCOc1ccnc(n1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-22-15-8-11-18-16(19-15)20-12-9-17(21,10-13-20)14-6-4-3-5-7-14/h3-8,11,21H,2,9-10,12-13H2,1H3
• InChIKey: KLJYMCDKLSBYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxypyrimidin-2-yl)-4-phenylpiperidin-4-ol
• IUPAC Traditional name: 1-(4-ethoxypyrimidin-2-yl)-4-phenylpiperidin-4-ol
• Synonyms: 1-(4-ethoxypyrimidin-2-yl)-4-phenylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5493038
• LogD (pH = 7.4): 2.5958316
• Log P: 2.596461
• Molar Refractivity: 86.8487 cm^3
• Polarizability: 32.7268 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -3.97
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4