N-[(1-{[2-(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase ID: 718296
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(nc(cc(=O)[nH]1)C(C)(C)C)c1c(CN2CCC(CNC(=O)C)CC2)cccc1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1ccccc1c1nc(cc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C23H32N4O2/c1-16(28)24-14-17-9-11-27(12-10-17)15-18-7-5-6-8-19(18)22-25-20(23(2,3)4)13-21(29)26-22/h5-8,13,17H,9-12,14-15H2,1-4H3,(H,24,28)(H,25,26,29)
• InChIKey: YDEWOWHIRFLGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[2-(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{[2-(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• Synonyms: N-({1-[2-(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)benzyl]piperidin-4-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.268117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8462681
• LogD (pH = 7.4): 0.8183618
• Log P: 1.7963529
• Molar Refractivity: 117.4193 cm^3
• Polarizability: 44.588787 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -3.44
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6