1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 321201
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C17H28N2O3/c1-13-6-7-14(22-13)10-18-11-17(21)8-5-9-19(15(17)20)12-16(2,3)4/h6-7,18,21H,5,8-12H2,1-4H3
• InChIKey: QNRJDRZNQQBOKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methyl-2-furyl)methyl]amino}methyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5298558
• LogD (pH = 7.4): 1.12865
• Log P: 1.5357091
• Molar Refractivity: 86.2324 cm^3
• Polarizability: 33.685585 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -2.8
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6