N-[3-({[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide

• ChemBase ID: 601038
• Molecular Formular: C22H26ClN3O5S
• Molecular Mass: 479.97694
• Monoisotopic Mass: 479.12816963
• SMILES: S(=O)(=O)(Nc1cc(C(=O)N2CCCCC2)cc(c1)CNCc1c(cc2c(c1)OCO2)Cl)C
• Canonical SMILES: O=C(c1cc(CNCc2cc3OCOc3cc2Cl)cc(c1)NS(=O)(=O)C)N1CCCCC1
• InChI: InChI=1S/C22H26ClN3O5S/c1-32(28,29)25-18-8-15(7-16(9-18)22(27)26-5-3-2-4-6-26)12-24-13-17-10-20-21(11-19(17)23)31-14-30-20/h7-11,24-25H,2-6,12-14H2,1H3
• InChIKey: GAFHOTUWTDOBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[3-({[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide
• Synonyms: N-[3-({[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}methyl)-5-(1-piperidinylcarbonyl)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9977865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.226336
• LogD (pH = 7.4): 1.7454107
• Log P: 1.8878772
• Molar Refractivity: 122.1873 cm^3
• Polarizability: 47.98917 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.83
• LOG S: -3.22
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6