1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(pyridin-4-yl)ethan-1-one

• ChemBase ID: 580570
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1(C(=O)Cc2ccncc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Cc1ccncc1)C
• InChI: InChI=1S/C15H23N3O2/c1-17(2)11-15(20)6-3-9-18(12-15)14(19)10-13-4-7-16-8-5-13/h4-5,7-8,20H,3,6,9-12H2,1-2H3
• InChIKey: PXNFUKWPQLEJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(pyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(pyridin-4-yl)ethanone
• Synonyms: 3-[(dimethylamino)methyl]-1-(pyridin-4-ylacetyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.558756
• LogD (pH = 7.4): -1.8501354
• Log P: -0.24839304
• Molar Refractivity: 78.2365 cm^3
• Polarizability: 30.46865 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.53
• LOG S: -0.78
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4