1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one

• ChemBase ID: 485344
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: N1(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H32N4O/c1-18(2)11-14(12-19(3,4)22-18)10-17(24)23-9-5-6-15(13-23)16-7-8-20-21-16/h7-8,14-15,22H,5-6,9-13H2,1-4H3,(H,20,21)
• InChIKey: VEUASVQRJKLERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• Synonyms: 2,2,6,6-tetramethyl-4-{2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.549197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.670425
• LogD (pH = 7.4): -1.2473142
• Log P: 1.5625238
• Molar Refractivity: 97.7087 cm^3
• Polarizability: 37.876698 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -4.13
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3