N-({1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase ID: 860763
• Molecular Formular: C16H20N2O4S2
• Molecular Mass: 368.471
• Monoisotopic Mass: 368.08644913
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C16H20N2O4S2/c1-12-6-7-15(23-12)24(20,21)18-8-2-4-13(11-18)10-17-16(19)14-5-3-9-22-14/h3,5-7,9,13H,2,4,8,10-11H2,1H3,(H,17,19)
• InChIKey: OSUWFWQAKVBFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-{[1-(5-methylthiophen-2-ylsulfonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• Synonyms: N-({1-[(5-methyl-2-thienyl)sulfonyl]-3-piperidinyl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0655303
• LogD (pH = 7.4): 2.0655303
• Log P: 2.0655303
• Molar Refractivity: 91.9375 cm^3
• Polarizability: 35.781017 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -4.23
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4