N-(2-methoxypropyl)-3-{[3-(piperidin-1-yl)azetidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 827649
• Molecular Formular: C19H29N3O4S
• Molecular Mass: 395.51626
• Monoisotopic Mass: 395.18787742
• SMILES: S(=O)(=O)(N1CC(C1)N1CCCCC1)c1cc(C(=O)NCC(OC)C)ccc1
• Canonical SMILES: COC(CNC(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)N1CCCCC1)C
• InChI: InChI=1S/C19H29N3O4S/c1-15(26-2)12-20-19(23)16-7-6-8-18(11-16)27(24,25)22-13-17(14-22)21-9-4-3-5-10-21/h6-8,11,15,17H,3-5,9-10,12-14H2,1-2H3,(H,20,23)
• InChIKey: AHAMBNRUOAWLTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxypropyl)-3-{[3-(piperidin-1-yl)azetidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-(2-methoxypropyl)-3-[3-(piperidin-1-yl)azetidin-1-ylsulfonyl]benzamide
• Synonyms: N-(2-methoxypropyl)-3-[(3-piperidin-1-ylazetidin-1-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.975838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06470375
• LogD (pH = 7.4): 1.1590902
• Log P: 1.2277974
• Molar Refractivity: 105.309 cm^3
• Polarizability: 41.324776 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.65
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6