2-(4-{5-[(dimethylamino)methyl]furan-2-carbonyl}-1-(furan-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase ID: 400380
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C19H27N3O4/c1-20(2)13-17-3-4-18(26-17)19(24)22-8-7-21(16(12-22)5-9-23)11-15-6-10-25-14-15/h3-4,6,10,14,16,23H,5,7-9,11-13H2,1-2H3
• InChIKey: XNFLMFSWWCRXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5-[(dimethylamino)methyl]furan-2-carbonyl}-1-(furan-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{5-[(dimethylamino)methyl]furan-2-carbonyl}-1-(furan-3-ylmethyl)piperazin-2-yl)ethanol
• Synonyms: 2-[4-{5-[(dimethylamino)methyl]-2-furoyl}-1-(3-furylmethyl)piperazin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Log P: 0.3343458
• Molar Refractivity: 99.7449 cm^3
• Polarizability: 37.87324 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.921721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4470012
• LogD (pH = 7.4): -0.07961068

供应商提供(Chembridge)

• Log P: 0.27
• LOG S: -3.38
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1