methyl 2-({[1-(cyclobutylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}(methyl)amino)acetate

• ChemBase ID: 782651
• Molecular Formular: C15H26N2O4
• Molecular Mass: 298.37794
• Monoisotopic Mass: 298.18925732
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(CC(=O)OC)C)O
• Canonical SMILES: COC(=O)CN(CC1(O)CCCN(C1=O)CC1CCC1)C
• InChI: InChI=1S/C15H26N2O4/c1-16(10-13(18)21-2)11-15(20)7-4-8-17(14(15)19)9-12-5-3-6-12/h12,20H,3-11H2,1-2H3
• InChIKey: LGLOFXGBVFWILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[1-(cyclobutylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}(methyl)amino)acetate
• IUPAC Traditional name: methyl 2-({[1-(cyclobutylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}(methyl)amino)acetate
• Synonyms: methyl N-{[1-(cyclobutylmethyl)-3-hydroxy-2-oxo-3-piperidinyl]methyl}-N-methylglycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91124666
• LogD (pH = 7.4): 0.10557009
• Log P: 0.16119526
• Molar Refractivity: 78.6283 cm^3
• Polarizability: 31.062962 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -1.15
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6