5-tert-butyl-4-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase ID: 422341
• Molecular Formular: C16H26N2O4
• Molecular Mass: 310.38864
• Monoisotopic Mass: 310.18925732
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C16H26N2O4/c1-15(2,3)13-11(7-12(22-13)14(17)20)8-18-6-4-5-16(21,9-18)10-19/h7,19,21H,4-6,8-10H2,1-3H3,(H2,17,20)
• InChIKey: SGGILNCCWHVJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: 5-tert-butyl-4-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}furan-2-carboxamide
• Synonyms: 5-tert-butyl-4-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.34392
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8844388
• LogD (pH = 7.4): -0.17827618
• Log P: 0.29971614
• Molar Refractivity: 84.2988 cm^3
• Polarizability: 32.286453 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.07
• LOG S: -2.83
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5