N-cyclopropyl-4-{[3-(piperidin-1-yl)azetidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 523681
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(N1CC(C1)N1CCCCC1)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CC(C1)N1CCCCC1)NC1CC1
• InChI: InChI=1S/C18H25N3O3S/c22-18(19-15-6-7-15)14-4-8-17(9-5-14)25(23,24)21-12-16(13-21)20-10-2-1-3-11-20/h4-5,8-9,15-16H,1-3,6-7,10-13H2,(H,19,22)
• InChIKey: YBPVKFGYESCDPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-{[3-(piperidin-1-yl)azetidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-cyclopropyl-4-[3-(piperidin-1-yl)azetidin-1-ylsulfonyl]benzamide
• Synonyms: N-cyclopropyl-4-{[3-(1-piperidinyl)-1-azetidinyl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.087903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13559821
• LogD (pH = 7.4): 1.251001
• Log P: 1.3237624
• Molar Refractivity: 97.0579 cm^3
• Polarizability: 38.052803 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.46
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4