1-[(5-methylthiophen-2-yl)sulfonyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase ID: 470453
• Molecular Formular: C16H26N2O2S2
• Molecular Mass: 342.51984
• Monoisotopic Mass: 342.14357008
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C16H26N2O2S2/c1-14-7-8-16(21-14)22(19,20)18-12-3-2-6-15(18)9-13-17-10-4-5-11-17/h7-8,15H,2-6,9-13H2,1H3
• InChIKey: BBSBJLITIGVFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylthiophen-2-yl)sulfonyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(5-methylthiophen-2-ylsulfonyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• Synonyms: 1-[(5-methyl-2-thienyl)sulfonyl]-2-[2-(1-pyrrolidinyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.011265495
• LogD (pH = 7.4): 1.7259026
• Log P: 3.0134623
• Molar Refractivity: 91.569 cm^3
• Polarizability: 36.38399 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: 3.29
• LOG S: -3.5
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4