2-methyl-5-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 758446
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H23N3O3/c1-13-4-3-5-17(10-13)25-16-6-8-22(9-7-16)18(23)11-15-12-20-14(2)21-19(15)24/h3-5,10,12,16H,6-9,11H2,1-2H3,(H,20,21,24)
• InChIKey: ROZBUIYMOPRLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methyl-5-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• Synonyms: 2-methyl-5-{2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2351465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8167358
• LogD (pH = 7.4): 0.8112564
• Log P: 0.8168356
• Molar Refractivity: 94.6142 cm^3
• Polarizability: 36.324097 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.36
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4