1-[4-(1H-pyrazol-1-yl)phenyl]-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidine

• ChemBase ID: 727084
• Molecular Formular: C21H24N4S
• Molecular Mass: 364.50706
• Monoisotopic Mass: 364.17216779
• SMILES: c12c(scc2)CCN(C1)C1CCN(c2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: c1sc2c(c1)CN(CC2)C1CCN(CC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H24N4S/c1-10-22-25(11-1)20-4-2-18(3-5-20)23-12-6-19(7-13-23)24-14-8-21-17(16-24)9-15-26-21/h1-5,9-11,15,19H,6-8,12-14,16H2
• InChIKey: FVIPFUQKUUCBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-pyrazol-1-yl)phenyl]-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidine
• IUPAC Traditional name: 1-[4-(pyrazol-1-yl)phenyl]-4-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidine
• Synonyms: 5-{1-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6543243
• LogD (pH = 7.4): 2.3645425
• Log P: 3.8711574
• Molar Refractivity: 109.2219 cm^3
• Polarizability: 41.51137 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.08
• LOG S: -4.33
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3