N-[3-(dimethylamino)propyl]-1-[(2,5-dimethylthiophen-3-yl)sulfonyl]-N-methylpiperidin-3-amine

• ChemBase ID: 748076
• Molecular Formular: C17H31N3O2S2
• Molecular Mass: 373.57694
• Monoisotopic Mass: 373.18576925
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)S(=O)(=O)c1cc(sc1C)C)C)C
• InChI: InChI=1S/C17H31N3O2S2/c1-14-12-17(15(2)23-14)24(21,22)20-11-6-8-16(13-20)19(5)10-7-9-18(3)4/h12,16H,6-11,13H2,1-5H3
• InChIKey: ILARUONIUFHLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-1-[(2,5-dimethylthiophen-3-yl)sulfonyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-1-(2,5-dimethylthiophen-3-ylsulfonyl)-N-methylpiperidin-3-amine
• Synonyms: N-{1-[(2,5-dimethyl-3-thienyl)sulfonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.968371
• LogD (pH = 7.4): 0.28129664
• Log P: 2.6616056
• Molar Refractivity: 103.3425 cm^3
• Polarizability: 40.38671 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: -0.77
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5