1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one

• ChemBase ID: 857599
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: n1(C2CN(C(=O)CC3CCN(CC3)CC)C2)nc(cc1C)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H28N4O/c1-4-19-7-5-15(6-8-19)10-17(22)20-11-16(12-20)21-14(3)9-13(2)18-21/h9,15-16H,4-8,10-12H2,1-3H3
• InChIKey: RRPLAHFBEQNKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone
• Synonyms: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-2-oxoethyl}-1-ethylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3292494
• LogD (pH = 7.4): -0.7563327
• Log P: 0.8978536
• Molar Refractivity: 99.7441 cm^3
• Polarizability: 34.035114 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -2.88
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4