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

• ChemBase ID: 557742
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H28N4O/c1-12-6-4-5-9-21(12)15-10-20(11-15)17(22)8-7-16-13(2)18-19-14(16)3/h12,15H,4-11H2,1-3H3,(H,18,19)
• InChIKey: RWWMHZXYXVZLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one
• Synonyms: 1-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]azetidin-3-yl}-2-methylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0244546
• LogD (pH = 7.4): 0.7487158
• Log P: 1.5049156
• Molar Refractivity: 89.2919 cm^3
• Polarizability: 34.034138 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.37
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4