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

• ChemBase ID: 346712
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O4/c1-13-5-2-3-7-16(13)26-12-14-6-4-8-22(11-14)17(23)9-15-10-20-19(25)21-18(15)24/h2-3,5,7,10,14H,4,6,8-9,11-12H2,1H3,(H2,20,21,24,25)
• InChIKey: ZRKHNXUWPJZPLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9727571
• LogD (pH = 7.4): 0.9705049
• Log P: 0.972786
• Molar Refractivity: 95.953 cm^3
• Polarizability: 36.834236 Å^3
• Polar Surface Area: 87.74 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: 2.36
• LOG S: -3.82
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 5