6-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 451572
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H25N3O4/c1-4-6-16(11-20)7-5-8-19(10-16)14(22)12-9-13(21)18(3)15(23)17(12)2/h9,20H,4-8,10-11H2,1-3H3
• InChIKey: FCIRMEMFMZYFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.061802365
• LogD (pH = 7.4): 0.06180311
• Log P: 0.06180313
• Molar Refractivity: 86.672 cm^3
• Polarizability: 32.81562 Å^3
• Polar Surface Area: 81.16 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: 0.89
• LOG S: -2.32
• Polar Surface Area: 84.54 Å^2
• Rotatable Bonds: 4