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

• ChemBase ID: 696936
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2occc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C16H19N3O4S/c20-16(15-6-3-9-23-15)18-10-13-4-2-8-19(12-13)24(21,22)14-5-1-7-17-11-14/h1,3,5-7,9,11,13H,2,4,8,10,12H2,(H,18,20)
• InChIKey: HNTSHNRZRRHMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25554433
• LogD (pH = 7.4): 0.25555897
• Log P: 0.25555924
• Molar Refractivity: 88.4586 cm^3
• Polarizability: 34.410976 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.52
• LOG S: -3.11
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4