1-[3-(1,4-diazepane-1-sulfonyl)benzoyl]piperidine-4-carbonitrile

• ChemBase ID: 313789
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)N2CCC(C#N)CC2)ccc1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C18H24N4O3S/c19-14-15-5-10-21(11-6-15)18(23)16-3-1-4-17(13-16)26(24,25)22-9-2-7-20-8-12-22/h1,3-4,13,15,20H,2,5-12H2
• InChIKey: XDFADPNHXAERIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,4-diazepane-1-sulfonyl)benzoyl]piperidine-4-carbonitrile
• IUPAC Traditional name: 1-[3-(1,4-diazepane-1-sulfonyl)benzoyl]piperidine-4-carbonitrile
• Synonyms: 1-[3-(1,4-diazepan-1-ylsulfonyl)benzoyl]piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4807084
• LogD (pH = 7.4): -0.7466847
• Log P: -0.020287964
• Molar Refractivity: 99.8631 cm^3
• Polarizability: 38.6419 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.11
• LOG S: -3.43
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 2