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

• ChemBase ID: 859114
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O)O)C
• InChI: InChI=1S/C16H25N3O4/c1-10(2)7-13(20)11-3-5-19(6-4-11)14(21)8-12-9-17-16(23)18-15(12)22/h9-11,13,20H,3-8H2,1-2H3,(H2,17,18,22,23)
• InChIKey: UXXNLTWINIHAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673492
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.24568743
• LogD (pH = 7.4): -0.24793966
• Log P: -0.24565858
• Molar Refractivity: 84.8431 cm^3
• Polarizability: 32.81562 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.96
• LOG S: -2.38
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 5