5-{[2-(1-ethylpiperidin-4-yl)acetamido]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase ID: 826841
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C17H27N3O3/c1-4-20-9-7-13(8-10-20)11-16(21)18-12-14-5-6-15(23-14)17(22)19(2)3/h5-6,13H,4,7-12H2,1-3H3,(H,18,21)
• InChIKey: DDTIPPGPTUJESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(1-ethylpiperidin-4-yl)acetamido]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC Traditional name: 5-{[2-(1-ethylpiperidin-4-yl)acetamido]methyl}-N,N-dimethylfuran-2-carboxamide
• Synonyms: 5-({[(1-ethyl-4-piperidinyl)acetyl]amino}methyl)-N,N-dimethyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.928661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.996271
• LogD (pH = 7.4): -1.4260157
• Log P: 0.22813632
• Molar Refractivity: 90.1654 cm^3
• Polarizability: 34.155033 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -3.14
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6