1-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 623812
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: n1(C2CN(C(=O)C3CN(C(=O)COC)CCC3)C2)nc(cc1C)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H26N4O3/c1-12-7-13(2)21(18-12)15-9-20(10-15)17(23)14-5-4-6-19(8-14)16(22)11-24-3/h7,14-15H,4-6,8-11H2,1-3H3
• InChIKey: SHWBPOXIBJHYGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-1-(methoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.830074
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.441571
• LogD (pH = 7.4): -0.4389096
• Log P: -0.43887556
• Molar Refractivity: 100.991 cm^3
• Polarizability: 34.461304 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.2
• LOG S: -3.12
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4