1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(propane-1-sulfonyl)piperidin-3-yl]piperazine

• ChemBase ID: 656093
• Molecular Formular: C20H31N3O4S
• Molecular Mass: 409.54284
• Monoisotopic Mass: 409.20352749
• SMILES: S(=O)(=O)(N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H31N3O4S/c1-2-12-28(24,25)23-7-3-4-18(15-23)22-10-8-21(9-11-22)14-17-5-6-19-20(13-17)27-16-26-19/h5-6,13,18H,2-4,7-12,14-16H2,1H3
• InChIKey: AZNSZOYNMPSCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(propane-1-sulfonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(propane-1-sulfonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(propylsulfonyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.4417659
• LogD (pH = 7.4): 1.2245721
• Log P: 1.6226574
• Molar Refractivity: 108.9166 cm^3
• Polarizability: 43.650772 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.02
• LOG S: -0.48
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3