3-methoxy-1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 676854
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H24N4O3/c1-25-16-4-2-9-21(18(16)24)14-17(23)20-11-5-15(6-12-20)7-13-22-10-3-8-19-22/h2-4,8-10,15H,5-7,11-14H2,1H3
• InChIKey: PQVYNMKEIKTCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1-(2-oxo-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)pyridin-2-one
• Synonyms: 3-methoxy-1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.291632
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28975594
• LogD (pH = 7.4): 0.28989035
• Log P: 0.28989205
• Molar Refractivity: 107.2812 cm^3
• Polarizability: 35.8789 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.54
• LOG S: -2.17
• Polar Surface Area: 69.36 Å^2
• Rotatable Bonds: 6