N-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 387196
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c3occc3)ccc2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H24N4O2/c1-16(26)23-21-7-10-22-25(21)19-8-11-24(12-9-19)15-17-4-2-5-18(14-17)20-6-3-13-27-20/h2-7,10,13-14,19H,8-9,11-12,15H2,1H3,(H,23,26)
• InChIKey: RKKNBLRTNRLHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7433192
• LogD (pH = 7.4): 0.99481076
• Log P: 2.1868584
• Molar Refractivity: 116.6685 cm^3
• Polarizability: 41.19591 Å^3
• Polar Surface Area: 63.3 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: 2.8
• LOG S: -4.98
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5