1-{1-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]azetidin-3-yl}piperidine

• ChemBase ID: 387758
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1CC(C1)N1CCCCC1)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CC(C1)N1CCCCC1)N1CCCC1
• InChI: InChI=1S/C19H27N3O3S/c23-19(21-11-4-5-12-21)16-7-6-8-18(13-16)26(24,25)22-14-17(15-22)20-9-2-1-3-10-20/h6-8,13,17H,1-5,9-12,14-15H2
• InChIKey: OQMALKNKCXHDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]azetidin-3-yl}piperidine
• IUPAC Traditional name: 1-{1-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]azetidin-3-yl}piperidine
• Synonyms: 1-(1-{[3-(pyrrolidin-1-ylcarbonyl)phenyl]sulfonyl}azetidin-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32537773
• LogD (pH = 7.4): 1.4190904
• Log P: 1.4876714
• Molar Refractivity: 102.2844 cm^3
• Polarizability: 39.88827 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.23
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3