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

• ChemBase ID: 662348
• Molecular Formular: C17H28N2O3S
• Molecular Mass: 340.48082
• Monoisotopic Mass: 340.18206377
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(c(c(cc2)OC)C)C)CCC1)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCC(C1)CNS(=O)(=O)C
• InChI: InChI=1S/C17H28N2O3S/c1-13-14(2)17(22-3)8-7-16(13)12-19-9-5-6-15(11-19)10-18-23(4,20)21/h7-8,15,18H,5-6,9-12H2,1-4H3
• InChIKey: MGFUGZXJACSDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 94.2921 cm^3
• Polarizability: 37.214237 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.305669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9194969
• LogD (pH = 7.4): 0.85128605
• Log P: 1.8110348

供应商提供(Chembridge)

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -2.5