4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase ID: 452876
• Molecular Formular: C15H23ClN2O3S
• Molecular Mass: 346.87272
• Monoisotopic Mass: 346.11179129
• SMILES: S(=O)(=O)(N1CCC(Cc2c(Cl)cccc2)(CC1)CO)N(C)C
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)N(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C15H23ClN2O3S/c1-17(2)22(20,21)18-9-7-15(12-19,8-10-18)11-13-5-3-4-6-14(13)16/h3-6,19H,7-12H2,1-2H3
• InChIKey: AXJIGLHQNFMDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N,N-dimethylpiperidine-1-sulfonamide
• Synonyms: 4-(2-chlorobenzyl)-4-(hydroxymethyl)-N,N-dimethyl-1-piperidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2424775
• LogD (pH = 7.4): 1.2424788
• Log P: 1.2424788
• Molar Refractivity: 88.8696 cm^3
• Polarizability: 35.45625 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -3.8
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3