1-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 552941
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O4/c1-13-2-3-14(19-12-13)18(26)6-10-21(11-7-18)16(24)5-9-22-8-4-15(23)20-17(22)25/h2-4,8,12,26H,5-7,9-11H2,1H3,(H,20,23,25)
• InChIKey: JUYFFHHEAYWLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7469222
• LogD (pH = 7.4): -0.6319034
• Log P: -0.62830865
• Molar Refractivity: 94.0044 cm^3
• Polarizability: 35.90877 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.14
• LOG S: -2.15
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 4