3-{4-[(5-chlorofuran-2-yl)methyl]piperazin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 578016
• Molecular Formular: C13H19ClN2O3S
• Molecular Mass: 318.81956
• Monoisotopic Mass: 318.08049116
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3oc(cc3)Cl)CC2)CC1
• Canonical SMILES: Clc1ccc(o1)CN1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H19ClN2O3S/c14-13-2-1-12(19-13)9-15-4-6-16(7-5-15)11-3-8-20(17,18)10-11/h1-2,11H,3-10H2
• InChIKey: NGAAXVFCTDAZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(5-chlorofuran-2-yl)methyl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{4-[(5-chlorofuran-2-yl)methyl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 1-[(5-chloro-2-furyl)methyl]-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6370779
• LogD (pH = 7.4): -0.09293573
• Log P: -0.07885225
• Molar Refractivity: 78.3986 cm^3
• Polarizability: 31.5552 Å^3
• Polar Surface Area: 53.76 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: -0.28
• LOG S: -0.28
• Polar Surface Area: 53.76 Å^2