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

• ChemBase ID: 525907
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H20N4O2/c1-25-18-11-15(14-6-2-3-7-17(14)21-18)19(24)23-10-4-5-13(12-23)16-8-9-20-22-16/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,20,22)
• InChIKey: KIJWZGZTWKYYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.324489
• LogD (pH = 7.4): 2.324654
• Log P: 2.3246565
• Molar Refractivity: 95.9565 cm^3
• Polarizability: 37.17748 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.63
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3