2-(4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)-N-ethylacetamide

• ChemBase ID: 511177
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: c1(oc(cc1)CN1CCN(CC(=O)NCC)CC1)SC1CCCCC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C19H31N3O2S/c1-2-20-18(23)15-22-12-10-21(11-13-22)14-16-8-9-19(24-16)25-17-6-4-3-5-7-17/h8-9,17H,2-7,10-15H2,1H3,(H,20,23)
• InChIKey: UZOLZHDCBBTSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)-N-ethylacetamide
• IUPAC Traditional name: 2-(4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)-N-ethylacetamide
• Synonyms: 2-(4-{[5-(cyclohexylthio)-2-furyl]methyl}piperazin-1-yl)-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.0458555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0693698
• LogD (pH = 7.4): 2.286556
• Log P: 2.3827562
• Molar Refractivity: 103.7186 cm^3
• Polarizability: 40.681683 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -4.58
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7