1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 588281
• Molecular Formular: C15H21N3O5
• Molecular Mass: 323.34434
• Monoisotopic Mass: 323.14812079
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cn(C)c(=O)[nH]c1=O)C(=O)O
• InChI: InChI=1S/C15H21N3O5/c1-3-5-15(13(21)22)6-4-7-18(9-15)12(20)10-8-17(2)14(23)16-11(10)19/h8H,3-7,9H2,1-2H3,(H,21,22)(H,16,19,23)
• InChIKey: SATJQEIRILKVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-methyl-2,4-dioxo-3H-pyrimidine-5-carbonyl)-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.184348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0634441
• LogD (pH = 7.4): -2.78508
• Log P: 0.2702074
• Molar Refractivity: 80.4868 cm^3
• Polarizability: 30.952007 Å^3
• Polar Surface Area: 107.02 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: -0.45
• LOG S: -2.48
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 4