(4S)-3,3,4-trimethyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase ID: 629257
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: C1([C@](CCN(C1)Cc1cnc(nc1)c1ncccc1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H24N4O/c1-17(2)13-22(9-7-18(17,3)23)12-14-10-20-16(21-11-14)15-6-4-5-8-19-15/h4-6,8,10-11,23H,7,9,12-13H2,1-3H3/t18-/m0/s1
• InChIKey: MWRZWYYLCUESRI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: (4S)-3,3,4-trimethyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• Synonyms: (4S*)-3,3,4-trimethyl-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5055485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.66158307
• LogD (pH = 7.4): 1.12914
• Log P: 1.9959785
• Molar Refractivity: 101.269 cm^3
• Polarizability: 35.923615 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -1.75
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 3