3-[2-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase ID: 354530
• Molecular Formular: C16H25FN2O2S
• Molecular Mass: 328.4453032
• Monoisotopic Mass: 328.16207727
• SMILES: S(=O)(=O)(N(C)C)CCCN1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25FN2O2S/c1-18(2)22(20,21)13-5-12-19-11-4-3-6-16(19)14-7-9-15(17)10-8-14/h7-10,16H,3-6,11-13H2,1-2H3
• InChIKey: SBDGBKGKSGDLST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC Traditional name: 3-[2-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• Synonyms: 3-[2-(4-fluorophenyl)-1-piperidinyl]-N,N-dimethyl-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5015499
• LogD (pH = 7.4): 1.2567265
• Log P: 1.9202044
• Molar Refractivity: 87.5098 cm^3
• Polarizability: 34.518932 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -3.12
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5