N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1,1-dioxo-1λ6-thiolan-3-yl)piperidine-4-carboxamide

• ChemBase ID: 859002
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)NCc3cc4c(OCO4)cc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCS(=O)(=O)C1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O5S/c21-18(19-10-13-1-2-16-17(9-13)25-12-24-16)14-3-6-20(7-4-14)15-5-8-26(22,23)11-15/h1-2,9,14-15H,3-8,10-12H2,(H,19,21)
• InChIKey: XXKCGPNFRFIDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-4-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-1-(1,1-dioxidotetrahydro-3-thienyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888261
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7582493
• LogD (pH = 7.4): -0.35535744
• Log P: -0.19219624
• Molar Refractivity: 96.0194 cm^3
• Polarizability: 38.558025 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.08
• LOG S: -3.35
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4