2-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 683781
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: N1(C(CN(C/C(=C/c2occc2)/C)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C19H26N2O2S/c1-16(11-19-3-2-9-23-19)12-20-6-7-21(18(14-20)4-8-22)13-17-5-10-24-15-17/h2-3,5,9-11,15,18,22H,4,6-8,12-14H2,1H3/b16-11+
• InChIKey: BWSPOAUWDLQYRY-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.099521205
• LogD (pH = 7.4): 1.8682969
• Log P: 2.6098256
• Molar Refractivity: 100.1886 cm^3
• Polarizability: 38.46734 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -1.93
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 7