3-[({1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase ID: 368274
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-14-4-5-19(27-14)17-11-18(23-22-17)20(25)24-9-6-16(7-10-24)26-13-15-3-2-8-21-12-15/h2-5,8,11-12,16H,6-7,9-10,13H2,1H3,(H,22,23)
• InChIKey: FOOIMMRXNMGKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC Traditional name: 3-[({1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• Synonyms: 3-{[(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)oxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.666895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1958549
• LogD (pH = 7.4): 1.2331628
• Log P: 1.2562938
• Molar Refractivity: 101.7307 cm^3
• Polarizability: 39.274303 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -1.21
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5