4-(2-methylphenoxy)-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 678662
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(C)cccc3)CC2)c(=O)[nH]cnc1
• Canonical SMILES: Cc1ccccc1OC1(CCN(CC1)C(=O)c1cnc[nH]c1=O)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-12-4-2-3-5-14(12)26-18(17(24)25)6-8-21(9-7-18)16(23)13-10-19-11-20-15(13)22/h2-5,10-11H,6-9H2,1H3,(H,24,25)(H,19,20,22)
• InChIKey: RRQKTINSYZCYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5856574
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3677713
• LogD (pH = 7.4): -2.8131242
• Log P: 0.541633
• Molar Refractivity: 91.6989 cm^3
• Polarizability: 35.07855 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: -0.16
• LOG S: -2.98
• Polar Surface Area: 112.59 Å^2
• Rotatable Bonds: 4