2,6-dimethyl-5-{2-oxo-2-[3-(2-phenylacetyl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 580424
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-14-18(21(27)23-15(2)22-14)12-20(26)24-10-6-9-17(13-24)19(25)11-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,22,23,27)
• InChIKey: QZGLYAFURPYKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-{2-oxo-2-[3-(2-phenylacetyl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dimethyl-5-{2-oxo-2-[3-(2-phenylacetyl)piperidin-1-yl]ethyl}-3H-pyrimidin-4-one
• Synonyms: 2,6-dimethyl-5-{2-oxo-2-[3-(phenylacetyl)-1-piperidinyl]ethyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2461673
• LogD (pH = 7.4): 1.2404464
• Log P: 1.2462591
• Molar Refractivity: 103.9088 cm^3
• Polarizability: 39.47411 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.34
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 5