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

• ChemBase ID: 339020
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C23H23N3O3/c27-20(14-17-15-24-22(29)25-21(17)28)26-13-7-12-23(16-26,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,15H,7,12-14,16H2,(H2,24,25,28,29)
• InChIKey: CNWCRQOXAMTHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1659148
• LogD (pH = 7.4): 2.1636627
• Log P: 2.1659436
• Molar Refractivity: 119.9045 cm^3
• Polarizability: 42.102886 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.41
• LOG S: -4.18
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 4