1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one

• ChemBase ID: 707810
• Molecular Formular: C17H32N2O2
• Molecular Mass: 296.44818
• Monoisotopic Mass: 296.24637827
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCC(CC1)C)O
• Canonical SMILES: CC1CCN(CC1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C17H32N2O2/c1-14-6-10-18(11-7-14)13-17(21)8-5-9-19(15(17)20)12-16(2,3)4/h14,21H,5-13H2,1-4H3
• InChIKey: XYAVMQRPCHAFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-methyl-1-piperidinyl)methyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.453371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3325883
• LogD (pH = 7.4): -0.1127072
• Log P: 2.0718613
• Molar Refractivity: 86.0645 cm^3
• Polarizability: 33.935722 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -1.83
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4