5-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 792545
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O3/c1-13-17(20(26)22-14(2)21-13)11-18(24)23-10-6-9-16(12-23)19(25)15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-12H2,1-2H3,(H,21,22,26)
• InChIKey: DCGJMFLCDIVWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-[2-(3-benzoyl-1-piperidinyl)-2-oxoethyl]-2,6-dimethyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8364477
• LogD (pH = 7.4): 0.83072025
• Log P: 0.83653283
• Molar Refractivity: 99.4529 cm^3
• Polarizability: 37.61655 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.34
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4