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

• ChemBase编号: 623812
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.441571
• LogD (pH = 7.4): -0.4389096
• Log P: -0.43887556
• 摩尔折射率: 100.991 cm^3
• 极化性: 34.461304 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.12
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4