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

• ChemBase ID: 761376
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C1(=O)C(O)(CNCc2cc(ncc2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: Cc1nccc(c1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-18-15-20(10-12-24-18)16-23-17-22(27)11-6-14-25(21(22)26)13-5-9-19-7-3-2-4-8-19/h2-4,7-8,10,12,15,23,27H,5-6,9,11,13-14,16-17H2,1H3
• InChIKey: ZQJRJJKVUDPKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75947595
• LogD (pH = 7.4): 0.9297413
• Log P: 2.024998
• Molar Refractivity: 106.9527 cm^3
• Polarizability: 41.83044 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -2.48
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8