1-(piperidine-1-sulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 657840
• Molecular Formular: C15H25N3O2S2
• Molecular Mass: 343.5079
• Monoisotopic Mass: 343.13881906
• SMILES: S(=O)(=O)(N1CCN(Cc2sccc2)CCC1)N1CCCCC1
• Canonical SMILES: O=S(=O)(N1CCCCC1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H25N3O2S2/c19-22(20,17-8-2-1-3-9-17)18-10-5-7-16(11-12-18)14-15-6-4-13-21-15/h4,6,13H,1-3,5,7-12,14H2
• InChIKey: ZNESKASUJYPVEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-1-sulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(piperidine-1-sulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-(piperidin-1-ylsulfonyl)-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.48166922
• LogD (pH = 7.4): 1.0527438
• Log P: 1.2982002
• Molar Refractivity: 90.9884 cm^3
• Polarizability: 36.160862 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.77
• LOG S: -1.35
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2