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

• ChemBase ID: 313906
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2ccccc2)(CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H23N3O3/c1-19(15-7-4-3-5-8-15)9-6-10-22(13-19)16(23)11-14-12-20-18(25)21(2)17(14)24/h3-5,7-8,12H,6,9-11,13H2,1-2H3,(H,20,25)
• InChIKey: WVRQAWLDBAZLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2558119
• LogD (pH = 7.4): 1.2555175
• Log P: 1.2558157
• Molar Refractivity: 94.2118 cm^3
• Polarizability: 36.20607 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.42
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 3