3-{1-[2-(2H-indazol-2-yl)acetyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase ID: 678570
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C23H28N4O3/c1-17-8-10-20(30-17)13-24-22(28)11-9-18-5-4-12-26(14-18)23(29)16-27-15-19-6-2-3-7-21(19)25-27/h2-3,6-8,10,15,18H,4-5,9,11-14,16H2,1H3,(H,24,28)
• InChIKey: SUUXMPNAWNTWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2H-indazol-2-yl)acetyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[2-(indazol-2-yl)acetyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• Synonyms: 3-[1-(2H-indazol-2-ylacetyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.805032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0800595
• LogD (pH = 7.4): 2.0800745
• Log P: 2.0800748
• Molar Refractivity: 125.0929 cm^3
• Polarizability: 44.810627 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -5.03
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 7