1-(2-phenoxyethyl)-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazine

• ChemBase ID: 434677
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(sc(cc1)CN1CCN(CC1)CCOc1ccccc1)c1n[nH]cc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C20H24N4OS/c1-2-4-17(5-3-1)25-15-14-23-10-12-24(13-11-23)16-18-6-7-20(26-18)19-8-9-21-22-19/h1-9H,10-16H2,(H,21,22)
• InChIKey: UKHVUEYCVLJOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyethyl)-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-(2-phenoxyethyl)-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazine
• Synonyms: 1-(2-phenoxyethyl)-4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2458012
• LogD (pH = 7.4): 3.0021136
• Log P: 3.652659
• Molar Refractivity: 106.3286 cm^3
• Polarizability: 42.25575 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.07
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7