1-(piperidine-1-sulfonyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 616690
• Molecular Formular: C14H24N4O2S2
• Molecular Mass: 344.49596
• Monoisotopic Mass: 344.13406803
• SMILES: S(=O)(=O)(N1CCN(Cc2ncsc2)CCC1)N1CCCCC1
• Canonical SMILES: O=S(=O)(N1CCCCC1)N1CCCN(CC1)Cc1cscn1
• InChI: InChI=1S/C14H24N4O2S2/c19-22(20,17-6-2-1-3-7-17)18-8-4-5-16(9-10-18)11-14-12-21-13-15-14/h12-13H,1-11H2
• InChIKey: BSPBLEXSFIFECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-1-sulfonyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(piperidine-1-sulfonyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-(piperidin-1-ylsulfonyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.22131094
• LogD (pH = 7.4): 0.11894571
• Log P: 0.12558359
• Molar Refractivity: 88.7847 cm^3
• Polarizability: 35.30993 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.69
• LOG S: -1.43
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2