1-[3-(azetidine-1-carbonyl)benzenesulfonyl]-N-methylpiperidine-2-carboxamide

• ChemBase ID: 434561
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(N1C(C(=O)NC)CCCC1)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: CNC(=O)C1CCCCN1S(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C17H23N3O4S/c1-18-16(21)15-8-2-3-11-20(15)25(23,24)14-7-4-6-13(12-14)17(22)19-9-5-10-19/h4,6-7,12,15H,2-3,5,8-11H2,1H3,(H,18,21)
• InChIKey: JZNKCJMKHIVMBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.531255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17009504
• LogD (pH = 7.4): 0.17009509
• Log P: 0.17009512
• Molar Refractivity: 94.4683 cm^3
• Polarizability: 36.670605 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.6
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3