1-(4-chlorobenzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine

• ChemBase ID: 750213
• Molecular Formular: C17H28ClN3O2S
• Molecular Mass: 373.94112
• Monoisotopic Mass: 373.15907583
• SMILES: S(=O)(=O)(N1CC(N(CCCN(C)C)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CN(CCCN(C1CCCN(C1)S(=O)(=O)c1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C17H28ClN3O2S/c1-19(2)11-5-12-20(3)16-6-4-13-21(14-16)24(22,23)17-9-7-15(18)8-10-17/h7-10,16H,4-6,11-14H2,1-3H3
• InChIKey: ZDQAOWYAEPGDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• Synonyms: N-{1-[(4-chlorophenyl)sulfonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.43649
• LogD (pH = 7.4): -0.18682231
• Log P: 2.1934867
• Molar Refractivity: 100.9289 cm^3
• Polarizability: 40.05886 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: 3.77
• LOG S: -0.84
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5