1-[3-(1,4-diazepane-1-carbonyl)benzenesulfonyl]piperidin-3-ol

• ChemBase ID: 447622
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1CC(O)CCC1)c1cc(C(=O)N2CCCNCC2)ccc1
• Canonical SMILES: OC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCNCCC1
• InChI: InChI=1S/C17H25N3O4S/c21-15-5-2-10-20(13-15)25(23,24)16-6-1-4-14(12-16)17(22)19-9-3-7-18-8-11-19/h1,4,6,12,15,18,21H,2-3,5,7-11,13H2
• InChIKey: ZWGBKKQXSGFMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,4-diazepane-1-carbonyl)benzenesulfonyl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-(1,4-diazepane-1-carbonyl)benzenesulfonyl]piperidin-3-ol
• Synonyms: 1-{[3-(1,4-diazepan-1-ylcarbonyl)phenyl]sulfonyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.835603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2547913
• LogD (pH = 7.4): -1.6219056
• Log P: -0.37588495
• Molar Refractivity: 96.0054 cm^3
• Polarizability: 37.586697 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.62
• LOG S: -2.66
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2