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

• ChemBase ID: 618493
• Molecular Formular: C17H29N3O2S
• Molecular Mass: 339.49606
• Monoisotopic Mass: 339.19804818
• SMILES: S(=O)(=O)(N1CC(N(CCCN(C)C)C)CCC1)c1ccccc1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)S(=O)(=O)c1ccccc1)C)C
• InChI: InChI=1S/C17H29N3O2S/c1-18(2)12-8-13-19(3)16-9-7-14-20(15-16)23(21,22)17-10-5-4-6-11-17/h4-6,10-11,16H,7-9,12-15H2,1-3H3
• InChIKey: ZBGGVWLLDUVGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: 1-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• Synonyms: N,N,N'-trimethyl-N'-[1-(phenylsulfonyl)-3-piperidinyl]-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0405347
• LogD (pH = 7.4): -0.790867
• Log P: 1.589442
• Molar Refractivity: 96.1241 cm^3
• Polarizability: 38.179302 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: 3.05
• LOG S: -0.06
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5