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

• ChemBase ID: 518101
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: C(=O)(N1CC(CNC(=O)c2occc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C18H21N3O3S/c1-25-17-14(6-2-8-19-17)18(23)21-9-3-5-13(12-21)11-20-16(22)15-7-4-10-24-15/h2,4,6-8,10,13H,3,5,9,11-12H2,1H3,(H,20,22)
• InChIKey: YAELYDTVTNRCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0257635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7225674
• LogD (pH = 7.4): 1.7228398
• Log P: 1.7228434
• Molar Refractivity: 98.4515 cm^3
• Polarizability: 36.825558 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -4.47
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4