N-(2-{1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

• ChemBase ID: 696597
• Molecular Formular: C17H28N2O2S
• Molecular Mass: 324.48142
• Monoisotopic Mass: 324.18714915
• SMILES: S(=O)(=O)(NCCC1CN(Cc2cc(c(cc2)C)C)CCC1)C
• Canonical SMILES: Cc1ccc(cc1C)CN1CCCC(C1)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H28N2O2S/c1-14-6-7-17(11-15(14)2)13-19-10-4-5-16(12-19)8-9-18-22(3,20)21/h6-7,11,16,18H,4-5,8-10,12-13H2,1-3H3
• InChIKey: VHBYYLIZZQCNCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• Synonyms: N-{2-[1-(3,4-dimethylbenzyl)piperidin-3-yl]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74147433
• LogD (pH = 7.4): 0.9187046
• Log P: 2.371718
• Molar Refractivity: 92.5287 cm^3
• Polarizability: 36.5331 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -2.8
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5