1-(5-methylthiophene-2-carbonyl)-4-(piperidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 723337
• Molecular Formular: C16H25N3O3S2
• Molecular Mass: 371.518
• Monoisotopic Mass: 371.13373368
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2sc(cc2)C)CCC1)N1CCCCC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCN(CC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C16H25N3O3S2/c1-14-6-7-15(23-14)16(20)17-8-5-11-19(13-12-17)24(21,22)18-9-3-2-4-10-18/h6-7H,2-5,8-13H2,1H3
• InChIKey: IRSVRKMDSVZGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylthiophene-2-carbonyl)-4-(piperidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-methylthiophene-2-carbonyl)-4-(piperidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-[(5-methyl-2-thienyl)carbonyl]-4-(piperidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.300656
• LogD (pH = 7.4): 1.3006568
• Log P: 1.3006568
• Molar Refractivity: 96.3738 cm^3
• Polarizability: 37.45763 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.5
• LOG S: -2.34
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1