2-[1-(furan-3-ylmethyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 675951
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: N1(C(=O)c2sc(cc2)COC)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1ccc(s1)COC
• InChI: InChI=1S/C18H24N2O4S/c1-23-13-16-2-3-17(25-16)18(22)20-7-6-19(15(11-20)4-8-21)10-14-5-9-24-12-14/h2-3,5,9,12,15,21H,4,6-8,10-11,13H2,1H3
• InChIKey: KGUVXVKZZZPSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70756644
• LogD (pH = 7.4): 1.3164771
• Log P: 1.3337988
• Molar Refractivity: 97.1749 cm^3
• Polarizability: 37.024597 Å^3
• Polar Surface Area: 66.15 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: 0.59
• LOG S: -2.36
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 7