2-[(furan-2-yl)methanesulfinyl]-N-[4-({4-[(piperidin-1-yl)methyl]pyridin-2-yl}oxy)but-2-en-1-yl]acetamide

• ChemBase ID: 796432
• Molecular Formular: C22H29N3O4S
• Molecular Mass: 431.54836
• Monoisotopic Mass: 431.18787742
• SMILES: C(C(=O)NCC=CCOc1nccc(c1)CN1CCCCC1)S(=O)Cc1occc1
• Canonical SMILES: O=C(CS(=O)Cc1ccco1)NCC=CCOc1nccc(c1)CN1CCCCC1
• InChI: InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)
• InChIKey: KMZQAVXSMUKBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-yl)methanesulfinyl]-N-[4-({4-[(piperidin-1-yl)methyl]pyridin-2-yl}oxy)but-2-en-1-yl]acetamide
• IUPAC Traditional name: 2-(furan-2-ylmethanesulfinyl)-N-(4-{[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}but-2-en-1-yl)acetamide
• Synonyms: 2-((Furan-2-ylMethyl)sulfinyl)-N-(4-((4-(piperidin-1-ylMethyl)pyridin-2-yl)oxy)but-2-en-1-yl)acetaMide

Database IDs

• CAS Number: 118288-08-7

CALCULATED PROPERTIES

• Acid pKa: 8.920191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4891095
• LogD (pH = 7.4): 0.26669228
• Log P: 0.73591876
• Molar Refractivity: 120.2437 cm^3
• Polarizability: 45.896614 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%