1-(5-propylthiophene-3-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 830801
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H25N3OS/c1-2-6-17-13-15(14-23-17)18(22)21-11-4-3-7-16(21)8-12-20-10-5-9-19-20/h5,9-10,13-14,16H,2-4,6-8,11-12H2,1H3
• InChIKey: IXDQATWLGLJWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-propylthiophene-3-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(5-propylthiophene-3-carbonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(5-propyl-3-thienyl)carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.786216
• LogD (pH = 7.4): 3.7863505
• Log P: 3.7863522
• Molar Refractivity: 105.8869 cm^3
• Polarizability: 35.83516 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -4.42
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6