3-{[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase ID: 710179
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)COC1CCCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H22N4O2/c1-3-15(11-20-8-1)14-24-16-4-2-10-23(12-16)13-17-5-6-19(25-17)18-7-9-21-22-18/h1,3,5-9,11,16H,2,4,10,12-14H2,(H,21,22)
• InChIKey: HCBZFOTUWIMIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 3-{[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• Synonyms: 3-{[(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-3-piperidinyl)oxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55611783
• LogD (pH = 7.4): 1.2525289
• Log P: 2.1575398
• Molar Refractivity: 96.0311 cm^3
• Polarizability: 38.035263 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -0.89
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 6