ethyl[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)sulfamoyl]methylamine

• ChemBase ID: 829265
• Molecular Formular: C16H26FN3O2S
• Molecular Mass: 343.4599432
• Monoisotopic Mass: 343.17297631
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(F)cccc2)CCC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NCC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C16H26FN3O2S/c1-3-19(2)23(21,22)18-11-14-7-6-10-20(12-14)13-15-8-4-5-9-16(15)17/h4-5,8-9,14,18H,3,6-7,10-13H2,1-2H3
• InChIKey: KSCVWTSWNMRTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)sulfamoyl]methylamine
• IUPAC Traditional name: ethyl[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)sulfamoyl]methylamine
• Synonyms: N-ethyl-N'-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-N-methylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.260021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4927124
• LogD (pH = 7.4): 1.1154547
• Log P: 1.4326708
• Molar Refractivity: 91.2796 cm^3
• Polarizability: 36.048515 Å^3
• Polar Surface Area: 52.65 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: 1.67
• LOG S: -2.12
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5