dimethyl({2-[1-(thiophene-3-sulfonyl)piperidin-2-yl]ethyl})amine

• ChemBase ID: 465155
• Molecular Formular: C13H22N2O2S2
• Molecular Mass: 302.45598
• Monoisotopic Mass: 302.11226995
• SMILES: S(=O)(=O)(N1C(CCN(C)C)CCCC1)c1ccsc1
• Canonical SMILES: CN(CCC1CCCCN1S(=O)(=O)c1ccsc1)C
• InChI: InChI=1S/C13H22N2O2S2/c1-14(2)9-6-12-5-3-4-8-15(12)19(16,17)13-7-10-18-11-13/h7,10-12H,3-6,8-9H2,1-2H3
• InChIKey: YYGLRIVSLQYNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[1-(thiophene-3-sulfonyl)piperidin-2-yl]ethyl})amine
• IUPAC Traditional name: dimethyl({2-[1-(thiophene-3-sulfonyl)piperidin-2-yl]ethyl})amine
• Synonyms: N,N-dimethyl-2-[1-(3-thienylsulfonyl)-2-piperidinyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5149705
• LogD (pH = 7.4): -0.060360402
• Log P: 1.7958081
• Molar Refractivity: 79.8118 cm^3
• Polarizability: 31.667074 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.21
• LOG S: -2.29
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4