N-({1-[(2E)-4-methylpent-2-enoyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase ID: 454143
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)/C=C/C(C)C)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: CC(/C=C/C(=O)N1CCCC(C1)CNC(=O)c1ccco1)C
• InChI: InChI=1S/C17H24N2O3/c1-13(2)7-8-16(20)19-9-3-5-14(12-19)11-18-17(21)15-6-4-10-22-15/h4,6-8,10,13-14H,3,5,9,11-12H2,1-2H3,(H,18,21)/b8-7+
• InChIKey: IUTGESPIWKDDQE-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-4-methylpent-2-enoyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-4-methylpent-2-enoyl]piperidin-3-yl}methyl)furan-2-carboxamide
• Synonyms: N-({1-[(2E)-4-methyl-2-pentenoyl]-3-piperidinyl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0257635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7381809
• LogD (pH = 7.4): 1.7381824
• Log P: 1.7381825
• Molar Refractivity: 86.3363 cm^3
• Polarizability: 32.384403 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -4.79
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4