2,3,6-trimethyl-4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 472878
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCCC(C1)c1ccn[nH]1)c(c(n2)C)C
• InChI: InChI=1S/C21H24N4O/c1-13-6-7-19-17(11-13)20(14(2)15(3)23-19)21(26)25-10-4-5-16(12-25)18-8-9-22-24-18/h6-9,11,16H,4-5,10,12H2,1-3H3,(H,22,24)
• InChIKey: ISFZUIWEKHQRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2,3,6-trimethyl-4-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 2,3,6-trimethyl-4-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0338767
• LogD (pH = 7.4): 3.045927
• Log P: 3.0460832
• Molar Refractivity: 103.8537 cm^3
• Polarizability: 39.961212 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.94
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2