3-(azetidine-1-carbonyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]benzene-1-sulfonamide

• ChemBase ID: 517045
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCCNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C18H27N3O4S/c22-16-6-2-9-20(14-16)10-3-8-19-26(24,25)17-7-1-5-15(13-17)18(23)21-11-4-12-21/h1,5,7,13,16,19,22H,2-4,6,8-12,14H2
• InChIKey: ZBEXEIVGARYMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.886006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.523163
• LogD (pH = 7.4): -0.7749974
• Log P: -0.2365424
• Molar Refractivity: 101.2688 cm^3
• Polarizability: 39.420013 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.35
• LOG S: -2.99
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6