1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 752512
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C24H25N3O3/c1-18-15-27(23(30)25-22(18)29)16-21(28)26-14-8-13-24(17-26,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,15H,8,13-14,16-17H2,1H3,(H,25,29,30)
• InChIKey: WPVMUIRNHTVKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-5-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7432625
• LogD (pH = 7.4): 2.7422025
• Log P: 2.7432761
• Molar Refractivity: 124.6194 cm^3
• Polarizability: 43.94371 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -5.07
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 4