N-[1-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase ID: 395455
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c3oc(cc3)C)ccc2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C26H27N5O2/c1-19-7-8-24(33-19)21-5-2-4-20(16-21)18-30-14-10-23(11-15-30)31-25(9-13-28-31)29-26(32)22-6-3-12-27-17-22/h2-9,12-13,16-17,23H,10-11,14-15,18H2,1H3,(H,29,32)
• InChIKey: JLOZXCDEADMLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• Synonyms: N-(1-{1-[3-(5-methyl-2-furyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08336415
• LogD (pH = 7.4): 1.8237886
• Log P: 3.0229218
• Molar Refractivity: 140.3318 cm^3
• Polarizability: 49.794632 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.77
• LOG S: -6.29
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6