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

• ChemBase ID: 584016
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(Cc1nccs1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCC1)Cc1nccs1
• InChI: InChI=1S/C16H25N3O2S/c1-18(11-14-17-7-9-22-14)12-16(21)6-3-8-19(15(16)20)10-13-4-2-5-13/h7,9,13,21H,2-6,8,10-12H2,1H3
• InChIKey: UWLJSHKSHCYSQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6049487
• LogD (pH = 7.4): 0.81964874
• Log P: 0.9937503
• Molar Refractivity: 86.9226 cm^3
• Polarizability: 33.96596 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: 1.75
• LOG S: -1.56
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6