1-(2,2-dimethylpropyl)-3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase ID: 463129
• Molecular Formular: C16H27N3O2S
• Molecular Mass: 325.46948
• Monoisotopic Mass: 325.18239812
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(Cc1nccs1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC(C)(C)C)Cc1nccs1
• InChI: InChI=1S/C16H27N3O2S/c1-15(2,3)11-19-8-5-6-16(21,14(19)20)12-18(4)10-13-17-7-9-22-13/h7,9,21H,5-6,8,10-12H2,1-4H3
• InChIKey: CRBPHFHVMAJWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20779057
• LogD (pH = 7.4): 1.2168068
• Log P: 1.3909084
• Molar Refractivity: 88.5219 cm^3
• Polarizability: 34.686195 Å^3
• Polar Surface Area: 56.67 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: 2.07
• LOG S: -1.19
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6