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

• ChemBase编号: 857599
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone
• 别名: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-2-oxoethyl}-1-ethylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3292494
• LogD (pH = 7.4): -0.7563327
• Log P: 0.8978536
• 摩尔折射率: 99.7441 cm^3
• 极化性: 34.035114 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4