N-[2-(furan-2-yl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 386973
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1occc1)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCCc1ccco1
• InChI: InChI=1S/C18H22N4O3/c23-17(20-7-5-15-4-2-10-25-15)11-16-18(24)21-8-9-22(16)13-14-3-1-6-19-12-14/h1-4,6,10,12,16H,5,7-9,11,13H2,(H,20,23)(H,21,24)
• InChIKey: WMPNUJHMEMYTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(furan-2-yl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[2-(2-furyl)ethyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.97983414
• LogD (pH = 7.4): -0.40694124
• Log P: -0.39147276
• Molar Refractivity: 92.3954 cm^3
• Polarizability: 35.696217 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -0.79
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7