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

• ChemBase ID: 372306
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C23H23N3O3/c27-21(18-10-8-17(9-11-18)16-5-2-1-3-6-16)19-7-4-12-26(14-19)15-20-13-24-23(29)25-22(20)28/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2,(H2,24,25,28,29)
• InChIKey: ILEOKZYYGBHKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.682173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20428288
• LogD (pH = 7.4): 1.9556441
• Log P: 2.4790885
• Molar Refractivity: 111.0091 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