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

• ChemBase ID: 497681
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCCc1ncccc1C
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1ncccc1C)CC1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-17-7-5-12-23-19(17)10-13-22-16-21(26)11-6-14-24(20(21)25)15-18-8-3-2-4-9-18/h5,7,12,18,22,26H,2-4,6,8-11,13-16H2,1H3
• InChIKey: KNOHXRJKKUREJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4534235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6411494
• LogD (pH = 7.4): 0.9296282
• Log P: 2.382114
• Molar Refractivity: 103.356 cm^3
• Polarizability: 40.636967 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: 2.16
• LOG S: -2.37
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7