N-propyl-4-{[3-(pyridin-3-yl)azetidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 825613
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(N1CC(C1)c1cnccc1)c1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)S(=O)(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H21N3O3S/c1-2-9-20-18(22)14-5-7-17(8-6-14)25(23,24)21-12-16(13-21)15-4-3-10-19-11-15/h3-8,10-11,16H,2,9,12-13H2,1H3,(H,20,22)
• InChIKey: DKIDVDKDISJYMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-4-{[3-(pyridin-3-yl)azetidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-propyl-4-[3-(pyridin-3-yl)azetidin-1-ylsulfonyl]benzamide
• Synonyms: N-propyl-4-{[3-(3-pyridinyl)-1-azetidinyl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1796159
• LogD (pH = 7.4): 1.2629623
• Log P: 1.2641653
• Molar Refractivity: 96.5079 cm^3
• Polarizability: 37.463547 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -1.91
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5