6-chloro-2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]quinoline

• ChemBase ID: 581147
• Molecular Formular: C19H21ClN4
• Molecular Mass: 340.84984
• Monoisotopic Mass: 340.14547437
• SMILES: n1c(N2CCC(c3c(cn[nH]3)CC)CC2)ccc2c1ccc(c2)Cl
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C19H21ClN4/c1-2-13-12-21-23-19(13)14-7-9-24(10-8-14)18-6-3-15-11-16(20)4-5-17(15)22-18/h3-6,11-12,14H,2,7-10H2,1H3,(H,21,23)
• InChIKey: KIOWYJCYNXBKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]quinoline
• IUPAC Traditional name: 6-chloro-2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]quinoline
• Synonyms: 6-chloro-2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]quinoline

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.8116307
• Log P: 4.812857
• Molar Refractivity: 99.5959 cm^3
• Polarizability: 38.349644 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.499607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.725037

供应商提供(Chembridge)

• Log P: 3.48
• LOG S: -4.66
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1