1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 762625
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCn2c(=O)cccc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H22N4O4/c1-14-4-2-5-16(24)21(14)11-6-15(23)20-12-7-18(8-13-20,17(25)26)22-10-3-9-19-22/h2-5,9-10H,6-8,11-13H2,1H3,(H,25,26)
• InChIKey: IKJPLKKHTZEEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.687888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.080826
• LogD (pH = 7.4): -3.5733132
• Log P: -0.3750961
• Molar Refractivity: 107.7095 cm^3
• Polarizability: 35.824123 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -2.13
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 5