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

• ChemBase ID: 659184
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCc1ncccc1C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCCc1ncccc1C
• InChI: InChI=1S/C22H29N3O2/c1-17-6-3-8-19(14-17)15-25-13-5-10-22(27,21(25)26)16-23-12-9-20-18(2)7-4-11-24-20/h3-4,6-8,11,14,23,27H,5,9-10,12-13,15-16H2,1-2H3
• InChIKey: QJRLNGJDKQMRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.451969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5175343
• LogD (pH = 7.4): 1.0532473
• Log P: 2.5057251
• Molar Refractivity: 107.2648 cm^3
• Polarizability: 41.67571 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -2.06