5-hydroxy-N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}methyl)-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 588248
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: c1(cc(=O)c(co1)O)C(=O)NCC1CN(C/C(=C/CC)/C)CCC1
• Canonical SMILES: CC/C=C(/CN1CCCC(C1)CNC(=O)c1occ(c(=O)c1)O)\C
• InChI: InChI=1S/C18H26N2O4/c1-3-5-13(2)10-20-7-4-6-14(11-20)9-19-18(23)17-8-15(21)16(22)12-24-17/h5,8,12,14,22H,3-4,6-7,9-11H2,1-2H3,(H,19,23)/b13-5+
• InChIKey: LCIPVVWABRKCDQ-WLRTZDKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}methyl)-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}methyl)-4-oxopyran-2-carboxamide
• Synonyms: 5-hydroxy-N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}methyl)-4-oxo-4H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.258626
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0721616
• LogD (pH = 7.4): 0.6855547
• Log P: 1.41415
• Molar Refractivity: 95.8166 cm^3
• Polarizability: 35.831646 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -2.83
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6