[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)sulfamoyl]dimethylamine

• ChemBase ID: 582002
• Molecular Formular: C18H31N3O3S
• Molecular Mass: 369.52204
• Monoisotopic Mass: 369.20861287
• SMILES: S(=O)(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C18H31N3O3S/c1-19(2)25(22,23)20(3)15-17-10-13-21(14-11-17)12-9-16-5-7-18(24-4)8-6-16/h5-8,17H,9-15H2,1-4H3
• InChIKey: ZZPJNRWHJZVDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)sulfamoyl]dimethylamine
• IUPAC Traditional name: [({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)sulfamoyl]dimethylamine
• Synonyms: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,N',N'-trimethylsulfamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6583531
• LogD (pH = 7.4): 0.08631737
• Log P: 1.2462703
• Molar Refractivity: 102.5283 cm^3
• Polarizability: 40.66002 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -2.19
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6