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

• ChemBase ID: 485046
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1ncccc1C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ncccc1C)CC(C)(C)C
• InChI: InChI=1S/C18H29N3O2/c1-14-7-5-9-20-15(14)11-19-12-18(23)8-6-10-21(16(18)22)13-17(2,3)4/h5,7,9,19,23H,6,8,10-13H2,1-4H3
• InChIKey: RDVLYAKKAFUMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(3-methyl-2-pyridinyl)methyl]amino}methyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4588846
• LogD (pH = 7.4): 1.2139488
• Log P: 1.6531221
• Molar Refractivity: 91.0539 cm^3
• Polarizability: 35.915073 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -2.72
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6