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

• ChemBase ID: 626573
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O4/c1-12-3-5-14(6-4-12)26-15-7-9-22(10-8-15)17(23)11-16-13(2)20-19(25)21-18(16)24/h3-6,15H,7-11H2,1-2H3,(H2,20,21,24,25)
• InChIKey: KGFSFVOAENNJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methyl-5-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-methyl-5-{2-[4-(4-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67268544
• LogD (pH = 7.4): 0.6714584
• Log P: 0.67270124
• Molar Refractivity: 97.0529 cm^3
• Polarizability: 36.83263 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -4.04
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 4