1-{4-[1-(quinolin-8-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol

• ChemBase ID: 852702
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(Cc2c3ncccc3ccc2)CC1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)Cc1cccc2c1nccc2)O
• InChI: InChI=1S/C22H26N4O/c1-2-21(27)16-26-15-20(13-24-26)17-8-11-25(12-9-17)14-19-6-3-5-18-7-4-10-23-22(18)19/h3-8,10,13,15,21,27H,2,9,11-12,14,16H2,1H3
• InChIKey: HIGYBHQOUPTBKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(quinolin-8-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol
• IUPAC Traditional name: 1-{4-[1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl}butan-2-ol
• Synonyms: 1-{4-[1-(quinolin-8-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.030020053
• LogD (pH = 7.4): 1.7807816
• Log P: 2.9094033
• Molar Refractivity: 120.1421 cm^3
• Polarizability: 42.97242 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -3.07
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6