1-[3-(azetidine-1-carbonyl)benzenesulfonyl]-2-(3-methoxypropyl)piperidine

• ChemBase ID: 828048
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(N1C(CCCOC)CCCC1)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: COCCCC1CCCCN1S(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C19H28N2O4S/c1-25-14-5-9-17-8-2-3-13-21(17)26(23,24)18-10-4-7-16(15-18)19(22)20-11-6-12-20/h4,7,10,15,17H,2-3,5-6,8-9,11-14H2,1H3
• InChIKey: ZIJROSHZMXVIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azetidine-1-carbonyl)benzenesulfonyl]-2-(3-methoxypropyl)piperidine
• IUPAC Traditional name: 1-[3-(azetidine-1-carbonyl)benzenesulfonyl]-2-(3-methoxypropyl)piperidine
• Synonyms: 1-{[3-(azetidin-1-ylcarbonyl)phenyl]sulfonyl}-2-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.653536
• LogD (pH = 7.4): 1.6535361
• Log P: 1.6535361
• Molar Refractivity: 102.1432 cm^3
• Polarizability: 39.79521 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -3.04
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6