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

• ChemBase ID: 413441
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(oc1C(C)(C)C)C(=O)N)CC1CC1
• InChI: InChI=1S/C20H32N2O3/c1-19(2,3)17-15(9-16(25-17)18(21)24)11-22-8-4-7-20(12-22,13-23)10-14-5-6-14/h9,14,23H,4-8,10-13H2,1-3H3,(H2,21,24)
• InChIKey: RFGPUPBXUAREMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40227997
• LogD (pH = 7.4): 1.3694706
• Log P: 2.315586
• Molar Refractivity: 99.3482 cm^3
• Polarizability: 38.26707 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.74
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7