3-(5-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}furan-2-yl)-1H-pyrazole

• ChemBase ID: 677928
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC2N(CC1)CCCC2
• Canonical SMILES: C1CCN2C(C1)CN(CC2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H22N4O/c1-2-8-20-10-9-19(11-13(20)3-1)12-14-4-5-16(21-14)15-6-7-17-18-15/h4-7,13H,1-3,8-12H2,(H,17,18)
• InChIKey: WGINGQDHDDPVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}furan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(5-{octahydropyrido[1,2-a]piperazin-2-ylmethyl}furan-2-yl)-1H-pyrazole
• Synonyms: 2-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}octahydro-2H-pyrido[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2459235
• LogD (pH = 7.4): 0.522352
• Log P: 1.9894028
• Molar Refractivity: 83.183 cm^3
• Polarizability: 33.14186 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -1.49
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3