1-[4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 764104
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(scc(c1)CN1C(CCn2nccc2)CCCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H23N3OS/c1-14(21)17-11-15(13-22-17)12-19-8-3-2-5-16(19)6-10-20-9-4-7-18-20/h4,7,9,11,13,16H,2-3,5-6,8,10,12H2,1H3
• InChIKey: HLSAWVVYRNSXBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• Synonyms: 1-[4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913752
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23100251
• LogD (pH = 7.4): 1.978102
• Log P: 2.5848453
• Molar Refractivity: 101.5634 cm^3
• Polarizability: 34.579987 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: 3
• H Donor: 0
• Log P: 1.99
• LOG S: -2.21
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6