N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 547711
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1c(cc(nc1C)CCNC(=O)c1ccc(CN2CCCCC2)cc1)O
• Canonical SMILES: Oc1cc(CCNC(=O)c2ccc(cc2)CN2CCCCC2)nc(n1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-22-18(13-19(25)23-15)9-10-21-20(26)17-7-5-16(6-8-17)14-24-11-3-2-4-12-24/h5-8,13H,2-4,9-12,14H2,1H3,(H,21,26)(H,22,23,25)
• InChIKey: QZRYSPNPQSKBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.01766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5162256
• LogD (pH = 7.4): 1.1595292
• Log P: 2.7179322
• Molar Refractivity: 103.0907 cm^3
• Polarizability: 38.860516 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -4.05
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6