5-{2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 678654
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H25N3O4/c1-3-5-16(10-20)6-4-7-19(9-16)13(21)8-12-11(2)17-15(23)18-14(12)22/h20H,3-10H2,1-2H3,(H2,17,18,22,23)
• InChIKey: HTQAYLDVECPEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-oxoethyl}-6-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937774
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2912415
• LogD (pH = 7.4): -0.2924682
• Log P: -0.2912254
• Molar Refractivity: 86.0159 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: 1.35
• LOG S: -2.71
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 5