1-[2-(propan-2-ylsulfanyl)ethyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 753443
• Molecular Formular: C15H27N3S
• Molecular Mass: 281.45998
• Monoisotopic Mass: 281.19256888
• SMILES: n1(nccc1)CCC1N(CCSC(C)C)CCCC1
• Canonical SMILES: CC(SCCN1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C15H27N3S/c1-14(2)19-13-12-17-9-4-3-6-15(17)7-11-18-10-5-8-16-18/h5,8,10,14-15H,3-4,6-7,9,11-13H2,1-2H3
• InChIKey: MAZXZRDRHXXDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(propan-2-ylsulfanyl)ethyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[2-(isopropylsulfanyl)ethyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[2-(isopropylthio)ethyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6927122
• LogD (pH = 7.4): 0.35637766
• Log P: 2.7480395
• Molar Refractivity: 96.0498 cm^3
• Polarizability: 33.024513 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.27
• LOG S: -3.04
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7