N-{3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]phenyl}acetamide

• ChemBase ID: 354573
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n1c(N2CC(O)CCC2)ccnc1c1cc(NC(=O)C)ccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C17H20N4O2/c1-12(22)19-14-5-2-4-13(10-14)17-18-8-7-16(20-17)21-9-3-6-15(23)11-21/h2,4-5,7-8,10,15,23H,3,6,9,11H2,1H3,(H,19,22)
• InChIKey: AYKUWSDJBOCWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983304
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0511158
• LogD (pH = 7.4): 2.296532
• Log P: 2.3007932
• Molar Refractivity: 101.242 cm^3
• Polarizability: 33.92522 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -2.91
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3