1-{3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]phenyl}ethan-1-one

• ChemBase ID: 496732
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: n1c(N2CC(O)CCC2)ccnc1c1cc(C(=O)C)ccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C17H19N3O2/c1-12(21)13-4-2-5-14(10-13)17-18-8-7-16(19-17)20-9-3-6-15(22)11-20/h2,4-5,7-8,10,15,22H,3,6,9,11H2,1H3
• InChIKey: BCHOGHOUZRACHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]phenyl}ethanone
• Synonyms: 1-{3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.832439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.194439
• LogD (pH = 7.4): 2.4378595
• Log P: 2.4420924
• Molar Refractivity: 96.7818 cm^3
• Polarizability: 32.780056 Å^3
• Polar Surface Area: 66.32 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: 1.06
• LOG S: -2.27
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3