2-methyl-6-[1-(2-phenylpropyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase ID: 780305
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: n1c(cc(nc1C)C1CCN(CC(c2ccccc2)C)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C19H25N3O/c1-14(16-6-4-3-5-7-16)13-22-10-8-17(9-11-22)18-12-19(23)21-15(2)20-18/h3-7,12,14,17H,8-11,13H2,1-2H3,(H,20,21,23)
• InChIKey: FDVFEWCAUPYRJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-(2-phenylpropyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-[1-(2-phenylpropyl)piperidin-4-yl]pyrimidin-4-ol
• Synonyms: 2-methyl-6-[1-(2-phenylpropyl)-4-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.708258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47368842
• LogD (pH = 7.4): 1.9574423
• Log P: 3.9076016
• Molar Refractivity: 93.7981 cm^3
• Polarizability: 35.886566 Å^3
• Polar Surface Area: 49.25 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: 1.65
• LOG S: -1.87
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4