3-hydroxy-3-({[(2-methylpyridin-4-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase ID: 654961
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C1(=O)C(O)(CNCc2cc(ncc2)C)CCCN1CCc1ccccc1
• Canonical SMILES: Cc1nccc(c1)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-17-14-19(8-11-23-17)15-22-16-21(26)10-5-12-24(20(21)25)13-9-18-6-3-2-4-7-18/h2-4,6-8,11,14,22,26H,5,9-10,12-13,15-16H2,1H3
• InChIKey: HAQPATHEBLXRLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-({[(2-methylpyridin-4-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-3-({[(2-methylpyridin-4-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• Synonyms: 3-hydroxy-3-({[(2-methylpyridin-4-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2040446
• LogD (pH = 7.4): 0.4851727
• Log P: 1.5804292
• Molar Refractivity: 102.3517 cm^3
• Polarizability: 39.986855 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -2.01
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7