3-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)pyridine

• ChemBase ID: 335604
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(c2c(CN3C(c4cnccc4)CCCC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: c1ccc(cn1)C1CCCCN1Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H22N4O/c1-2-9-20-16(6-1)12-21(27-20)22-18(14-24-25-22)15-26-11-4-3-8-19(26)17-7-5-10-23-13-17/h1-2,5-7,9-10,12-14,19H,3-4,8,11,15H2,(H,24,25)
• InChIKey: UPNRQPWUNVFBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 3-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)pyridine
• Synonyms: 3-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6209545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9688025
• LogD (pH = 7.4): 2.735576
• Log P: 3.7479606
• Molar Refractivity: 106.0388 cm^3
• Polarizability: 43.101067 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.1
• LOG S: -4.0
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4