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

• ChemBase ID: 452597
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)C(=O)c2ccc(cc2)c2ccccc2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C23H23N3O3/c27-21-13-20(24-23(29)25-21)15-26-12-4-7-19(14-26)22(28)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2,(H2,24,25,27,29)
• InChIKey: GGRPJYMXTSQYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.689879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1473691
• LogD (pH = 7.4): 2.4963324
• Log P: 2.6391008
• Molar Refractivity: 112.2401 cm^3
• Polarizability: 43.83306 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: 3.77
• LOG S: -5.26
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 5