3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase ID: 567012
• Molecular Formular: C19H30N4O4S
• Molecular Mass: 410.5309
• Monoisotopic Mass: 410.19877646
• SMILES: S(=O)(=O)(N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H30N4O4S/c1-20(2)28(24,25)23-7-3-4-17(14-23)22-10-8-21(9-11-22)13-16-5-6-18-19(12-16)27-15-26-18/h5-6,12,17H,3-4,7-11,13-15H2,1-2H3
• InChIKey: KXTDJVQDNFHACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC Traditional name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylpiperidine-1-sulfonamide
• Synonyms: 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-N,N-dimethyl-1-piperidinesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.4526322
• LogD (pH = 7.4): 0.2024969
• Log P: 0.58243555
• Molar Refractivity: 108.0883 cm^3
• Polarizability: 43.343075 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.83
• LOG S: -1.05
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 3