4-benzyl-1-(5-ethylpyrimidin-2-yl)piperidin-4-ol

• ChemBase ID: 778214
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(N2CCC(CC2)(Cc2ccccc2)O)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)(O)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-2-15-13-19-17(20-14-15)21-10-8-18(22,9-11-21)12-16-6-4-3-5-7-16/h3-7,13-14,22H,2,8-12H2,1H3
• InChIKey: UQMCFFCEZJXBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(5-ethylpyrimidin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 4-benzyl-1-(5-ethylpyrimidin-2-yl)piperidin-4-ol
• Synonyms: 4-benzyl-1-(5-ethylpyrimidin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 89.7206 cm^3
• Polarizability: 33.741905 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.581634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0481873
• LogD (pH = 7.4): 3.0495012
• Log P: 3.049518

供应商提供(Chembridge)

• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.81
• LOG S: -4.62