5,7-dimethoxy-4-methyl-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]quinoline

• ChemBase ID: 681042
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(nc2c(c(cc(c2)OC)OC)c(c1)C)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: COc1cc(OC)c2c(c1)nc(cc2C)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C20H24N4O2/c1-13-9-19(22-17-10-15(25-2)11-18(26-3)20(13)17)24-8-4-5-14(12-24)16-6-7-21-23-16/h6-7,9-11,14H,4-5,8,12H2,1-3H3,(H,21,23)
• InChIKey: HXYGHULZUFSQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-4-methyl-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]quinoline
• IUPAC Traditional name: 5,7-dimethoxy-4-methyl-2-[3-(2H-pyrazol-3-yl)piperidin-1-yl]quinoline
• Synonyms: 5,7-dimethoxy-4-methyl-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35687
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8164406
• LogD (pH = 7.4): 3.0592442
• Log P: 3.490458
• Molar Refractivity: 103.0177 cm^3
• Polarizability: 39.67631 Å^3
• Polar Surface Area: 63.27 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: 2.84
• LOG S: -4.2
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 4