N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 685369
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H24N4O3/c1-15-13-20(26)28-19-14-16(6-7-18(15)19)23-21(27)25-11-3-2-5-17(25)8-12-24-10-4-9-22-24/h4,6-7,9-10,13-14,17H,2-3,5,8,11-12H2,1H3,(H,23,27)
• InChIKey: MQWHUIWGUUVEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-methyl-2-oxochromen-7-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.031731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6338089
• LogD (pH = 7.4): 2.6339424
• Log P: 2.633945
• Molar Refractivity: 118.8337 cm^3
• Polarizability: 40.287785 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -4.25
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4