1-[3-(azocane-1-carbonyl)benzenesulfonyl]piperidin-3-ol

• ChemBase ID: 389997
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(N1CC(O)CCC1)c1cc(C(=O)N2CCCCCCC2)ccc1
• Canonical SMILES: OC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H28N2O4S/c22-17-9-7-13-21(15-17)26(24,25)18-10-6-8-16(14-18)19(23)20-11-4-2-1-3-5-12-20/h6,8,10,14,17,22H,1-5,7,9,11-13,15H2
• InChIKey: QINYHLOJPBCWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azocane-1-carbonyl)benzenesulfonyl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-(azocane-1-carbonyl)benzenesulfonyl]piperidin-3-ol
• Synonyms: 1-{[3-(azocan-1-ylcarbonyl)phenyl]sulfonyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.835603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.839587
• LogD (pH = 7.4): 1.8395871
• Log P: 1.8395871
• Molar Refractivity: 101.7286 cm^3
• Polarizability: 39.724586 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.39
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2