N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide

• ChemBase ID: 556878
• Molecular Formular: C19H31N3OS
• Molecular Mass: 349.53394
• Monoisotopic Mass: 349.21878363
• SMILES: c1(C(=O)NCC2CN(C3CC(NC(C3)(C)C)(C)C)CC2)cscc1
• Canonical SMILES: O=C(c1cscc1)NCC1CCN(C1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H31N3OS/c1-18(2)9-16(10-19(3,4)21-18)22-7-5-14(12-22)11-20-17(23)15-6-8-24-13-15/h6,8,13-14,16,21H,5,7,9-12H2,1-4H3,(H,20,23)
• InChIKey: UBTPTXKOJPWCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide
• IUPAC Traditional name: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide
• Synonyms: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.95782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2846093
• LogD (pH = 7.4): -2.3690233
• Log P: 1.9504607
• Molar Refractivity: 100.9786 cm^3
• Polarizability: 39.19839 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.33
• LOG S: -4.59
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4