4-(1H-imidazol-1-ylmethyl)-1-(5-methylpyrimidin-2-yl)piperidin-4-ol

• ChemBase ID: 340836
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c1(N2CCC(CC2)(Cn2cncc2)O)ncc(cn1)C
• Canonical SMILES: Cc1cnc(nc1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C14H19N5O/c1-12-8-16-13(17-9-12)19-5-2-14(20,3-6-19)10-18-7-4-15-11-18/h4,7-9,11,20H,2-3,5-6,10H2,1H3
• InChIKey: LUWNAYZABBJSBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-(5-methylpyrimidin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-(5-methylpyrimidin-2-yl)piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-(5-methylpyrimidin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.03303562
• LogD (pH = 7.4): 0.43294555
• Log P: 0.49874195
• Molar Refractivity: 77.6925 cm^3
• Polarizability: 28.727043 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.0
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3