3-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}sulfonyl)pyridine

• ChemBase ID: 467583
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: S(=O)(=O)(N1C(CCn2nccc2)CCCC1)c1cnccc1
• Canonical SMILES: O=S(=O)(N1CCCCC1CCn1cccn1)c1cccnc1
• InChI: InChI=1S/C15H20N4O2S/c20-22(21,15-6-3-8-16-13-15)19-11-2-1-5-14(19)7-12-18-10-4-9-17-18/h3-4,6,8-10,13-14H,1-2,5,7,11-12H2
• InChIKey: ZHIIRNXCOIHAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}sulfonyl)pyridine
• IUPAC Traditional name: 3-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-ylsulfonyl}pyridine
• Synonyms: 3-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}sulfonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0084792
• LogD (pH = 7.4): 1.0086282
• Log P: 1.0086302
• Molar Refractivity: 95.5224 cm^3
• Polarizability: 33.291042 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -2.85
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4