N-(prop-2-en-1-yl)-3-[(3-propoxypiperidin-1-yl)sulfonyl]benzamide

• ChemBase ID: 404950
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(N1CC(OCCC)CCC1)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: CCCOC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCC=C
• InChI: InChI=1S/C18H26N2O4S/c1-3-10-19-18(21)15-7-5-9-17(13-15)25(22,23)20-11-6-8-16(14-20)24-12-4-2/h3,5,7,9,13,16H,1,4,6,8,10-12,14H2,2H3,(H,19,21)
• InChIKey: XAYKZSWKLFGNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-3-[(3-propoxypiperidin-1-yl)sulfonyl]benzamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-3-(3-propoxypiperidin-1-ylsulfonyl)benzamide
• Synonyms: N-allyl-3-[(3-propoxypiperidin-1-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.017806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.130114
• LogD (pH = 7.4): 2.130114
• Log P: 2.1301143
• Molar Refractivity: 98.6744 cm^3
• Polarizability: 38.434166 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.99
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7