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

• ChemBase ID: 470350
• Molecular Formular: C12H27N3O2S
• Molecular Mass: 277.42668
• Monoisotopic Mass: 277.18239812
• SMILES: S(=O)(=O)(N1CC(N(CCCN(C)C)C)CCC1)C
• Canonical SMILES: CN(CCCN(C1CCCN(C1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C12H27N3O2S/c1-13(2)8-6-9-14(3)12-7-5-10-15(11-12)18(4,16)17/h12H,5-11H2,1-4H3
• InChIKey: OZOQFQGWTVVZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.1555214
• LogD (pH = 7.4): -2.9055068
• Log P: -0.5250841
• Molar Refractivity: 75.9751 cm^3
• Polarizability: 30.471178 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.31
• LOG S: 1.13
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4