1-(6-tert-butyl-2-oxo-2,3-dihydropyrimidine-4-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 818788
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C)CCC2)cc(nc(=O)[nH]1)C(C)(C)C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-5-7-18(15(23)24)8-6-9-21(11-18)14(22)12-10-13(17(2,3)4)20-16(25)19-12/h5,10H,1,6-9,11H2,2-4H3,(H,23,24)(H,19,20,25)
• InChIKey: BOXXXZZVKMKYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-tert-butyl-2-oxo-2,3-dihydropyrimidine-4-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-tert-butyl-2-oxo-3H-pyrimidine-4-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[(6-tert-butyl-2-oxo-2,3-dihydro-4-pyrimidinyl)carbonyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9579127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49714917
• LogD (pH = 7.4): -1.1610025
• Log P: 2.047423
• Molar Refractivity: 94.1536 cm^3
• Polarizability: 35.647953 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.19
• LOG S: -3.21
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 5