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

• ChemBase ID: 672832
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-13-20-12-14(19(24)21-13)11-18(23)22-9-7-17(8-10-22)26-16-5-3-15(25-2)4-6-16/h3-6,12,17H,7-11H2,1-2H3,(H,20,21,24)
• InChIKey: FDPWCYZLCCAYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2351465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14564238
• LogD (pH = 7.4): 0.14016375
• Log P: 0.1457429
• Molar Refractivity: 96.0362 cm^3
• Polarizability: 37.095795 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -3.05
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5