8-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonyl}quinoline

• ChemBase ID: 863010
• Molecular Formular: C23H22N4O2S
• Molecular Mass: 418.51138
• Monoisotopic Mass: 418.14634696
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H22N4O2S/c28-30(29,21-12-4-9-18-10-5-13-24-23(18)21)27-14-6-11-19(16-27)22-20(15-25-26-22)17-7-2-1-3-8-17/h1-5,7-10,12-13,15,19H,6,11,14,16H2,(H,25,26)
• InChIKey: BADPXXBGKWGHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonyl}quinoline
• IUPAC Traditional name: 8-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-ylsulfonyl]quinoline
• Synonyms: 8-{[3-(4-phenyl-1H-pyrazol-5-yl)-1-piperidinyl]sulfonyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.235059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2904162
• LogD (pH = 7.4): 3.2904851
• Log P: 3.290486
• Molar Refractivity: 117.3955 cm^3
• Polarizability: 48.08335 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -5.9
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3