N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase ID: 394026
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c(cc(nc1)CNC(=O)CN1CCC(CC1)c1ccccc1)O
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1ncnc(c1)O
• InChI: InChI=1S/C18H22N4O2/c23-17-10-16(20-13-21-17)11-19-18(24)12-22-8-6-15(7-9-22)14-4-2-1-3-5-14/h1-5,10,13,15H,6-9,11-12H2,(H,19,24)(H,20,21,23)
• InChIKey: MQQQCCMMPDFYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC Traditional name: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(4-phenylpiperidin-1-yl)acetamide
• Synonyms: N-[(6-hydroxy-4-pyrimidinyl)methyl]-2-(4-phenyl-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.675942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3427741
• LogD (pH = 7.4): 1.2397655
• Log P: 1.5294023
• Molar Refractivity: 92.6263 cm^3
• Polarizability: 35.399166 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.03
• LOG S: -2.87
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5