N-[1-(furan-2-carbonyl)piperidin-3-yl]-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 344482
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: N1(C(=O)c2occc2)CC(NC(=O)c2cc(c3c[nH]nc3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C20H20N4O3/c25-19(15-5-1-4-14(10-15)16-11-21-22-12-16)23-17-6-2-8-24(13-17)20(26)18-7-3-9-27-18/h1,3-5,7,9-12,17H,2,6,8,13H2,(H,21,22)(H,23,25)
• InChIKey: JDJNCVIWTXLUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-3-(1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-3-(1H-pyrazol-4-yl)benzamide
• Synonyms: N-[1-(2-furoyl)piperidin-3-yl]-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.624413
• LogD (pH = 7.4): 1.6244949
• Log P: 1.624496
• Molar Refractivity: 101.4196 cm^3
• Polarizability: 38.697186 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.26
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4