N-{1-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase ID: 546699
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2oc(cc2)OC)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O4/c1-30-22-10-8-19(31-22)23(29)26-15-12-18(13-16-26)27-20(11-14-24-27)25-21(28)9-7-17-5-3-2-4-6-17/h2-6,8,10-11,14,18H,7,9,12-13,15-16H2,1H3,(H,25,28)
• InChIKey: CBTQTJZQDTXHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
• IUPAC Traditional name: N-{2-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• Synonyms: N-{1-[1-(5-methoxy-2-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1066823
• LogD (pH = 7.4): 2.1067557
• Log P: 2.106757
• Molar Refractivity: 126.9008 cm^3
• Polarizability: 43.7861 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -6.65
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6