3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-6-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 445718
• Molecular Formular: C15H20F3N3O3
• Molecular Mass: 347.3328096
• Monoisotopic Mass: 347.14567618
• SMILES: c1(C(=O)N2CC(CN(C)C)(O)CCC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1ccc(nc1O)C(F)(F)F)C
• InChI: InChI=1S/C15H20F3N3O3/c1-20(2)8-14(24)6-3-7-21(9-14)13(23)10-4-5-11(15(16,17)18)19-12(10)22/h4-5,24H,3,6-9H2,1-2H3,(H,19,22)
• InChIKey: AVUCAADQDQKSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-6-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-6-(trifluoromethyl)pyridin-2-ol
• Synonyms: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-6-(trifluoromethyl)-2-pyridinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -2.1

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.730494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2164757
• LogD (pH = 7.4): 0.38242844
• Log P: 1.5991374
• Molar Refractivity: 82.0812 cm^3
• Polarizability: 30.302654 Å^3
• Polar Surface Area: 76.9 Å^2