N-[3-(dimethylamino)propyl]-1-(3-fluorobenzenesulfonyl)-N-methylpiperidin-3-amine

• ChemBase ID: 620503
• Molecular Formular: C17H28FN3O2S
• Molecular Mass: 357.4865232
• Monoisotopic Mass: 357.18862637
• SMILES: S(=O)(=O)(N1CC(N(CCCN(C)C)C)CCC1)c1cc(F)ccc1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)S(=O)(=O)c1cccc(c1)F)C)C
• InChI: InChI=1S/C17H28FN3O2S/c1-19(2)10-6-11-20(3)16-8-5-12-21(14-16)24(22,23)17-9-4-7-15(18)13-17/h4,7,9,13,16H,5-6,8,10-12,14H2,1-3H3
• InChIKey: POGVDANRFAAVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-1-(3-fluorobenzenesulfonyl)-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-1-(3-fluorobenzenesulfonyl)-N-methylpiperidin-3-amine
• Synonyms: N-{1-[(3-fluorophenyl)sulfonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8978329
• LogD (pH = 7.4): -0.64816505
• Log P: 1.732144
• Molar Refractivity: 96.3405 cm^3
• Polarizability: 37.85009 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.19
• LOG S: -0.43
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5