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

• ChemBase ID: 403441
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC1CCCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H24N4O2/c1-13(22)18-8-6-14-3-2-10-21(11-14)12-15-4-5-17(23-15)16-7-9-19-20-16/h4-5,7,9,14H,2-3,6,8,10-12H2,1H3,(H,18,22)(H,19,20)
• InChIKey: JTADVIHVKXACQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2062645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9777768
• LogD (pH = 7.4): -0.33882326
• Log P: 1.1673439
• Molar Refractivity: 89.5653 cm^3
• Polarizability: 35.381237 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6