1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 341169
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCC)c(=O)[nH]cnc1
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cnc[nH]c1=O)C(=O)O
• InChI: InChI=1S/C14H19N3O4/c1-2-4-14(13(20)21)5-3-6-17(8-14)12(19)10-7-15-9-16-11(10)18/h7,9H,2-6,8H2,1H3,(H,20,21)(H,15,16,18)
• InChIKey: SZZHEYWWERLEFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-oxo-3H-pyrimidine-5-carbonyl)-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.205891
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9692416
• LogD (pH = 7.4): -2.6921787
• Log P: 0.34403968
• Molar Refractivity: 74.48 cm^3
• Polarizability: 28.580128 Å^3
• Polar Surface Area: 99.07 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: -0.64
• LOG S: -2.1
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 4