N-(furan-2-ylmethyl)-3-(4-{[(propan-2-yl)carbamoyl]methyl}piperazin-1-yl)propanamide

• ChemBase ID: 603532
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: C(=O)(NC(C)C)CN1CCN(CCC(=O)NCc2occc2)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)CCC(=O)NCc1ccco1)C
• InChI: InChI=1S/C17H28N4O3/c1-14(2)19-17(23)13-21-9-7-20(8-10-21)6-5-16(22)18-12-15-4-3-11-24-15/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: KWGGIIYSURXJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-(4-{[(propan-2-yl)carbamoyl]methyl}piperazin-1-yl)propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-{4-[(isopropylcarbamoyl)methyl]piperazin-1-yl}propanamide
• Synonyms: N-(2-furylmethyl)-3-{4-[2-(isopropylamino)-2-oxoethyl]piperazin-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Log P: -0.37816197
• Molar Refractivity: 92.5155 cm^3
• Polarizability: 35.89047 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.722428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6151958
• LogD (pH = 7.4): -0.8942613

供应商提供(Chembridge)

• Log P: -0.16
• LOG S: -2.83
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2