6-methyl-5-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 510269
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C24H25N3O3/c1-16-21(23(29)26-24(30)25-16)15-27-13-5-8-20(14-27)22(28)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-15H2,1H3,(H2,25,26,29,30)
• InChIKey: FKXSSXUYNAYXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methyl-5-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[3-(biphenyl-4-ylcarbonyl)piperidin-1-yl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21943149
• LogD (pH = 7.4): 1.9909414
• Log P: 2.6971583
• Molar Refractivity: 116.8282 cm^3
• Polarizability: 45.677258 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.36
• LOG S: -5.87
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 5