N-tert-butyl-2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)acetamide

• ChemBase ID: 566418
• Molecular Formular: C20H37N3O3
• Molecular Mass: 367.52608
• Monoisotopic Mass: 367.28349206
• SMILES: C1(=O)C(O)(CNCC(=O)NC(C)(C)C)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C(NC(C)(C)C)CNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C20H37N3O3/c1-19(2,3)22-17(24)14-21-15-20(26)11-7-12-23(18(20)25)13-10-16-8-5-4-6-9-16/h16,21,26H,4-15H2,1-3H3,(H,22,24)
• InChIKey: IJOKLMZEILTASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)acetamide
• IUPAC Traditional name: N-tert-butyl-2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)acetamide
• Synonyms: N~1~-(tert-butyl)-N~2~-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450571
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.95345896
• LogD (pH = 7.4): 0.76686656
• Log P: 1.3586986
• Molar Refractivity: 102.969 cm^3
• Polarizability: 40.67672 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.13
• LOG S: -3.7
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8