1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 536702
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-12-19-11-14(15(22)20-12)16(23)21-9-7-18(8-10-21,17(24)25)26-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,24,25)(H,19,20,22)
• InChIKey: VGAMKINQLZGAGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.49983
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9151262
• LogD (pH = 7.4): -3.3078508
• Log P: 0.076910324
• Molar Refractivity: 91.1482 cm^3
• Polarizability: 35.15111 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.01
• LOG S: -3.11
• Polar Surface Area: 112.59 Å^2
• Rotatable Bonds: 4